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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

ChemBase ID: 398770
Molecular Formular: C21H31N5O4
Molecular Mass: 417.50194
Monoisotopic Mass: 417.2376045
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

Cite this record

CBID:398770 http://www.chembase.cn/molecule-398770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(propan-2-yl)-1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
N-isopropyl-1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
Synonyms
N-isopropyl-1-[1-(2,3,4-trimethoxybenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 22554402 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.841074  H Acceptors
H Donor LogD (pH = 5.5) 0.20171353 
LogD (pH = 7.4) 1.740441  Log P 1.9894481 
Molar Refractivity 125.3214 cm3 Polarizability 43.581264 Å3
Polar Surface Area 90.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.3  LOG S -3.79 
Polar Surface Area 90.74 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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