N-cyclohexyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 484809
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(=O)cccc1)CC(=O)N(Cc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)Cn1ccccc1=O
• InChI: InChI=1S/C19H23N3O2/c23-18-8-4-5-13-21(18)15-19(24)22(17-6-2-1-3-7-17)14-16-9-11-20-12-10-16/h4-5,8-13,17H,1-3,6-7,14-15H2
• InChIKey: PNLVGWGGDBQKAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(2-oxopyridin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(2-oxopyridin-1(2H)-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.21471
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5554016
• LogD (pH = 7.4): 1.6633824
• Log P: 1.665002
• 摩尔折射率: 94.1121 cm^3
• 极化性: 35.683655 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.51
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5