N-cyclohexyl-1-methyl-2-oxo-6-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 466730
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-16(2)20-12-11-19(21(26)24(20)3)22(27)25(18-9-5-4-6-10-18)15-17-8-7-13-23-14-17/h7-8,11-14,16,18H,4-6,9-10,15H2,1-3H3
• InChIKey: BPGHFDQBHIJULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-methyl-2-oxo-6-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-6-isopropyl-1-methyl-2-oxo-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclohexyl-6-isopropyl-1-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7915761
• LogD (pH = 7.4): 2.8628204
• Log P: 2.8638296
• 摩尔折射率: 108.9165 cm^3
• 极化性: 41.20892 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: 2.54
• LOG S: -2.75
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5