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

• ChemBase编号: 601432
• 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)CC(C)C)C(=O)NCc1occc1)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCCC(C2)c2ccccc2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C27H31N3O4/c1-19(2)15-29-17-23(26(32)28-14-22-11-7-13-34-22)25(31)24(18-29)27(33)30-12-6-10-21(16-30)20-8-4-3-5-9-20/h3-5,7-9,11,13,17-19,21H,6,10,12,14-16H2,1-2H3,(H,28,32)
• InChIKey: VEUACHAIMALNRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.139452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.266594
• LogD (pH = 7.4): 3.266594
• Log P: 3.2665946
• 摩尔折射率: 130.8505 cm^3
• 极化性: 49.780304 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: 2.37
• LOG S: -6.75
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6