N-cyclopentyl-1-[2-(dimethylamino)ethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 334495
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(c(n(c(cc1=O)C)CCN(C)C)CCc1ccccc1)C(=O)NC1CCCC1
• Canonical SMILES: CN(CCn1c(C)cc(=O)c(c1CCc1ccccc1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C24H33N3O2/c1-18-17-22(28)23(24(29)25-20-11-7-8-12-20)21(27(18)16-15-26(2)3)14-13-19-9-5-4-6-10-19/h4-6,9-10,17,20H,7-8,11-16H2,1-3H3,(H,25,29)
• InChIKey: LAXBDHRLIILZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[2-(dimethylamino)ethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[2-(dimethylamino)ethyl]-6-methyl-4-oxo-2-(2-phenylethyl)pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-[2-(dimethylamino)ethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.553109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0540836
• LogD (pH = 7.4): 2.8201928
• Log P: 3.5391629
• 摩尔折射率: 120.9948 cm^3
• 极化性: 45.410713 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.95
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7