5-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 852571
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c1(C(=O)N2C(CO)CCCC2)c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCC1CO
• InChI: InChI=1S/C28H37N3O5/c1-36-16-15-30-17-23(25(33)24(18-30)27(35)31-14-8-5-11-22(31)19-32)26(34)29-20-28(12-6-7-13-28)21-9-3-2-4-10-21/h2-4,9-10,17-18,22,32H,5-8,11-16,19-20H2,1H3,(H,29,34)
• InChIKey: XZIGZJNMAXOFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]pyridine-3-carboxamide
• 别名: 5-{[2-(hydroxymethyl)-1-piperidinyl]carbonyl}-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.897789
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2430027
• LogD (pH = 7.4): 2.2430038
• Log P: 2.2430038
• 摩尔折射率: 138.1793 cm^3
• 极化性: 53.125706 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -6.12
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 8