1-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 789273
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)OC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C21H31N5O3/c1-5-25(6-2)21(27)18-15-26(23-22-18)17-8-7-11-24(14-17)13-16-9-10-19(28-3)20(12-16)29-4/h9-10,12,15,17H,5-8,11,13-14H2,1-4H3
• InChIKey: BCRXEMPMQCWCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(3,4-dimethoxybenzyl)-3-piperidinyl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.14047478
• LogD (pH = 7.4): 1.8425692
• Log P: 2.3110282
• Molar Refractivity: 124.0847 cm^3
• Polarizability: 42.87995 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.76
• LOG S: -2.31
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4