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

• ChemBase编号: 615338
• 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)Cc1occc1)C(=O)NCCCC)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C27H31N3O4/c1-2-3-13-28-26(32)23-18-29(17-22-12-8-15-34-22)19-24(25(23)31)27(33)30-14-7-11-21(16-30)20-9-5-4-6-10-20/h4-6,8-10,12,15,18-19,21H,2-3,7,11,13-14,16-17H2,1H3,(H,28,32)
• InChIKey: YGHKRHMTOWTAEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.940521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3461897
• LogD (pH = 7.4): 3.3461905
• Log P: 3.3461905
• 摩尔折射率: 130.9799 cm^3
• 极化性: 49.780247 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -7.21
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6