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N-(propan-2-yl)-1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
398770
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Molecular Formular:
C21H31N5O4
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Molecular Mass:
417.50194
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Monoisotopic Mass:
417.2376045
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SMILES and InChIs
SMILES:
c1(nnn(c1)C1CN(Cc2c(c(c(cc2)OC)OC)OC)CCC1)C(=O)NC(C)C
Canonical SMILES:
COc1c(ccc(c1OC)OC)CN1CCCC(C1)n1nnc(c1)C(=O)NC(C)C
InChI:
InChI=1S/C21H31N5O4/c1-14(2)22-21(27)17-13-26(24-23-17)16-7-6-10-25(12-16)11-15-8-9-18(28-3)20(30-5)19(15)29-4/h8-9,13-14,16H,6-7,10-12H2,1-5H3,(H,22,27)
InChIKey:
GCYSGKHFJPLMNP-UHFFFAOYSA-N
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Cite this record
CBID:398770 http://www.chembase.cn/molecule-398770.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(propan-2-yl)-1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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N-isopropyl-1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
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Synonyms
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N-isopropyl-1-[1-(2,3,4-trimethoxybenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.841074
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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0.20171353
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LogD (pH = 7.4)
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1.740441
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Log P
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1.9894481
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Molar Refractivity
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125.3214 cm3
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Polarizability
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43.581264 Å3
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Polar Surface Area
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90.74 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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1
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Log P
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1.3
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LOG S
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-3.79
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Polar Surface Area
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90.74 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent