1-cyclopentyl-N-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 556247
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)cccc2
• InChI: InChI=1S/C29H33N3O4/c1-36-26-14-13-20-9-3-6-12-22(20)23(26)17-30-28(34)24-18-32(21-10-4-5-11-21)19-25(27(24)33)29(35)31-15-7-2-8-16-31/h3,6,9,12-14,18-19,21H,2,4-5,7-8,10-11,15-17H2,1H3,(H,30,34)
• InChIKey: DOBCZIUZIDFPHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.166686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6497748
• LogD (pH = 7.4): 3.6497753
• Log P: 3.6497753
• 摩尔折射率: 139.4754 cm^3
• 极化性: 54.448788 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -7.19
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5