N-cyclohexyl-1-ethyl-4,6-dimethyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 517742
• 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(cc1C)C)CC)C(=O)N(Cc1ccncc1)C1CCCCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N(C1CCCCC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H29N3O2/c1-4-24-17(3)14-16(2)20(21(24)26)22(27)25(19-8-6-5-7-9-19)15-18-10-12-23-13-11-18/h10-14,19H,4-9,15H2,1-3H3
• InChIKey: HFQIJYTUNORTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-ethyl-4,6-dimethyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-ethyl-4,6-dimethyl-2-oxo-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclohexyl-1-ethyl-4,6-dimethyl-2-oxo-N-(pyridin-4-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): 2.4669044
• LogD (pH = 7.4): 2.5748842
• Log P: 2.5765038
• 摩尔折射率: 108.9515 cm^3
• 极化性: 41.20866 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: 2.8
• LOG S: -2.97
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5