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

• ChemBase编号: 384512
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(C(=O)N2C(C)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)N1CCCCC1C
• InChI: InChI=1S/C28H37N3O4/c1-21-10-6-9-15-31(21)27(34)24-19-30(16-17-35-2)18-23(25(24)32)26(33)29-20-28(13-7-8-14-28)22-11-4-3-5-12-22/h3-5,11-12,18-19,21H,6-10,13-17,20H2,1-2H3,(H,29,33)
• InChIKey: ALZGMBRDAKAMNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.411188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2899127
• LogD (pH = 7.4): 3.289914
• Log P: 3.289914
• 摩尔折射率: 136.6356 cm^3
• 极化性: 52.493446 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: 2.17
• LOG S: -6.17
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7