1-[1-(4-methoxybenzoyl)piperidin-3-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 478218
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)C1CN(C(=O)c2ccc(cc2)OC)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)11-21-19(26)18-13-25(23-22-18)16-5-4-10-24(12-16)20(27)15-6-8-17(28-3)9-7-15/h6-9,13-14,16H,4-5,10-12H2,1-3H3,(H,21,26)
• InChIKey: RBEOPPNVQUDSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methoxybenzoyl)piperidin-3-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(4-methoxybenzoyl)piperidin-3-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-isobutyl-1-[1-(4-methoxybenzoyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1323059
• LogD (pH = 7.4): 2.132288
• Log P: 2.1323066
• Molar Refractivity: 117.3009 cm^3
• Polarizability: 39.93158 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -5.04
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4