N-[2-(3-chlorophenyl)ethyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 562216
• 分子式: C24H30ClN3O3
• 平均质量: 443.9663
• 单一同位素质量: 443.19756952
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1cc(Cl)ccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCCc1cccc(c1)Cl)C(C)C
• InChI: InChI=1S/C24H30ClN3O3/c1-16(2)28-14-20(23(30)26-10-7-18-5-4-6-19(25)13-18)22(29)21(15-28)24(31)27-11-8-17(3)9-12-27/h4-6,13-17H,7-12H2,1-3H3,(H,26,30)
• InChIKey: OPYSBYRGLKYWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.690878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4163752
• LogD (pH = 7.4): 3.4163759
• Log P: 3.4163759
• 摩尔折射率: 123.4246 cm^3
• 极化性: 47.037247 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -7.11
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5