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

• ChemBase编号: 401543
• 分子式: C24H30ClN3O4
• 平均质量: 459.9657
• 单一同位素质量: 459.19248414
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C24H30ClN3O4/c1-17-7-10-28(11-8-17)24(31)21-16-27(12-13-32-2)15-20(22(21)29)23(30)26-9-6-18-4-3-5-19(25)14-18/h3-5,14-17H,6-13H2,1-2H3,(H,26,30)
• InChIKey: PTLZKTDLPSKIFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5960166
• LogD (pH = 7.4): 2.5960174
• Log P: 2.5960174
• 摩尔折射率: 125.3007 cm^3
• 极化性: 47.750435 Å^3
• 极化表面积: 78.95 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: 1.33
• LOG S: -6.04
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7