3-(azepane-1-carbonyl)-6-methyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 428948
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)CCc1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)CCc1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C27H31N3O2/c1-21-19-25(31)26(27(32)29-17-7-2-3-8-18-29)24(12-11-22-9-5-4-6-10-22)30(21)20-23-13-15-28-16-14-23/h4-6,9-10,13-16,19H,2-3,7-8,11-12,17-18,20H2,1H3
• InChIKey: RAGCDEFXECEXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-6-methyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(azepane-1-carbonyl)-6-methyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridin-4-one
• 别名: 3-(1-azepanylcarbonyl)-6-methyl-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1690345
• LogD (pH = 7.4): 4.19094
• Log P: 4.191228
• 摩尔折射率: 130.6579 cm^3
• 极化性: 48.894817 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.83
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6