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

• ChemBase编号: 578074
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: c1(C(=O)N2C(CC)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)N1CCCCC1CC
• InChI: InChI=1S/C29H39N3O4/c1-3-23-13-7-10-16-32(23)28(35)25-20-31(17-18-36-2)19-24(26(25)33)27(34)30-21-29(14-8-9-15-29)22-11-5-4-6-12-22/h4-6,11-12,19-20,23H,3,7-10,13-18,21H2,1-2H3,(H,30,34)
• InChIKey: CUHYZBQIBKOKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethylpiperidine-1-carbonyl)-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(2-ethylpiperidine-1-carbonyl)-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]pyridine-3-carboxamide
• 别名: 5-[(2-ethyl-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: 15.437864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8124347
• LogD (pH = 7.4): 3.812436
• Log P: 3.812436
• 摩尔折射率: 141.1596 cm^3
• 极化性: 54.333767 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.66
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7