N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide

• ChemBase ID: 621363
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1n[nH]c(=O)[nH]1)CC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-15(2)12-26(20(27)19-22-21(28)24-23-19)13-16-8-10-25(11-9-16)14-17-6-4-5-7-18(17)29-3/h4-7,15-16H,8-14H2,1-3H3,(H2,22,23,24,28)
• InChIKey: UHDULYNKJBFRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4886827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39195237
• LogD (pH = 7.4): 1.1762578
• Log P: 1.370413
• Molar Refractivity: 111.6652 cm^3
• Polarizability: 42.989147 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -3.39
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 8