1-(butan-2-yl)-N-(furan-2-ylmethyl)-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 673825
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1occc1)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CCC(n1cc(C(=O)N2CCC(CC2)c2ccccc2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C27H31N3O4/c1-3-19(2)30-17-23(26(32)28-16-22-10-7-15-34-22)25(31)24(18-30)27(33)29-13-11-21(12-14-29)20-8-5-4-6-9-20/h4-10,15,17-19,21H,3,11-14,16H2,1-2H3,(H,28,32)
• InChIKey: WAZFLBRKWQFNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N-(furan-2-ylmethyl)-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 1-sec-butyl-N-(2-furylmethyl)-4-oxo-5-[(4-phenyl-1-piperidinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.154065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2402425
• LogD (pH = 7.4): 3.2402425
• Log P: 3.240243
• 摩尔折射率: 130.8747 cm^3
• 极化性: 49.780468 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -6.8
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6