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

• ChemBase编号: 637330
• 分子式: C25H32ClN3O4
• 平均质量: 473.99228
• 单一同位素质量: 473.2081342
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C25H32ClN3O4/c1-4-5-12-27-23(31)20-15-29(17(2)3)16-21(22(20)30)24(32)28-13-10-25(33,11-14-28)18-6-8-19(26)9-7-18/h6-9,15-17,33H,4-5,10-14H2,1-3H3,(H,27,31)
• InChIKey: WLAJOXLYZJTBDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.942585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.556056
• LogD (pH = 7.4): 2.5560567
• Log P: 2.5560567
• 摩尔折射率: 129.4665 cm^3
• 极化性: 49.51037 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.12
• LOG S: -7.68
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 4