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

• ChemBase编号: 354579
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C27H35N3O4/c1-34-17-16-29-18-22(24(31)23(19-29)26(33)30-14-8-3-9-15-30)25(32)28-20-27(12-6-7-13-27)21-10-4-2-5-11-21/h2,4-5,10-11,18-19H,3,6-9,12-17,20H2,1H3,(H,28,32)
• InChIKey: LAEIXZRXTTUWQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.873338
• LogD (pH = 7.4): 2.8733387
• Log P: 2.8733387
• 摩尔折射率: 132.2168 cm^3
• 极化性: 50.653557 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: 1.65
• LOG S: -6.01
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7