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

• ChemBase编号: 784359
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N1CC(CCC1)C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C28H37N3O4/c1-21-9-8-14-31(17-21)27(34)24-19-30(15-16-35-2)18-23(25(24)32)26(33)29-20-28(12-6-7-13-28)22-10-4-3-5-11-22/h3-5,10-11,18-19,21H,6-9,12-17,20H2,1-2H3,(H,29,33)
• InChIKey: NQBNUJKPJVXIPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -6.52
• 极化表面积: 80.64 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.411188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2383103
• LogD (pH = 7.4): 3.2383115
• Log P: 3.2383115
• 摩尔折射率: 136.6884 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