N-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 344578
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C26H35N3O4/c1-19(2)9-13-28-17-22(25(31)27-12-16-33-3)24(30)23(18-28)26(32)29-14-10-21(11-15-29)20-7-5-4-6-8-20/h4-8,17-19,21H,9-16H2,1-3H3,(H,27,31)
• InChIKey: DPNCMLRERDKJBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7235599
• LogD (pH = 7.4): 2.7235606
• Log P: 2.7235606
• 摩尔折射率: 129.6455 cm^3
• 极化性: 49.540073 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -6.38
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7