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

• ChemBase编号: 637790
• 分子式: C26H32ClN3O4
• 平均质量: 486.00298
• 单一同位素质量: 485.2081342
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(C)C)C(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)C1CCCC1)C
• InChI: InChI=1S/C26H32ClN3O4/c1-17(2)28-24(32)21-15-30(20-5-3-4-6-20)16-22(23(21)31)25(33)29-13-11-26(34,12-14-29)18-7-9-19(27)10-8-18/h7-10,15-17,20,34H,3-6,11-14H2,1-2H3,(H,28,32)
• InChIKey: ZFTYNSNVAZIEJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.586859
• LogD (pH = 7.4): 2.5868595
• Log P: 2.5868597
• 摩尔折射率: 132.0061 cm^3
• 极化性: 50.625824 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -7.88
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 4