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N-cyclopropyl-1-(2-{1-[(2-methoxyphenyl)methyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
322256
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Molecular Formular:
C21H29N5O2
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Molecular Mass:
383.48726
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Monoisotopic Mass:
383.23212519
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SMILES and InChIs
SMILES:
c1(nnn(c1)CCC1N(Cc2c(OC)cccc2)CCCC1)C(=O)NC1CC1
Canonical SMILES:
COc1ccccc1CN1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
InChI:
InChI=1S/C21H29N5O2/c1-28-20-8-3-2-6-16(20)14-25-12-5-4-7-18(25)11-13-26-15-19(23-24-26)21(27)22-17-9-10-17/h2-3,6,8,15,17-18H,4-5,7,9-14H2,1H3,(H,22,27)
InChIKey:
RZGOGROBQUOKIY-UHFFFAOYSA-N
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Cite this record
CBID:322256 http://www.chembase.cn/molecule-322256.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopropyl-1-(2-{1-[(2-methoxyphenyl)methyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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N-cyclopropyl-1-(2-{1-[(2-methoxyphenyl)methyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
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Synonyms
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N-cyclopropyl-1-{2-[1-(2-methoxybenzyl)-2-piperidinyl]ethyl}-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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11.843503
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.5735189
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LogD (pH = 7.4)
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1.1084213
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Log P
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2.5015006
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Molar Refractivity
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119.9052 cm3
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Polarizability
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41.46411 Å3
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Polar Surface Area
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72.28 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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6
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H Donor
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1
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Log P
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2.38
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LOG S
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-3.92
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Polar Surface Area
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72.28 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent