N-cycloheptyl-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 638701
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(C(=O)N2C(CCO)CCCC2)c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C
• InChI: InChI=1S/C24H37N3O4/c1-17(2)26-15-20(23(30)25-18-9-5-3-4-6-10-18)22(29)21(16-26)24(31)27-13-8-7-11-19(27)12-14-28/h15-19,28H,3-14H2,1-2H3,(H,25,30)
• InChIKey: GOFHSPDSLGSERF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.236161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.18564
• LogD (pH = 7.4): 2.1856418
• Log P: 2.1856418
• 摩尔折射率: 121.1467 cm^3
• 极化性: 46.524937 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -5.87
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 5