2-ethyl-6-methyl-3-(4-phenylazepane-1-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 580220
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CCc1n(CCN2CCCCC2)c(C)cc(=O)c1C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H39N3O2/c1-3-25-27(26(32)21-22(2)31(25)20-19-29-15-8-5-9-16-29)28(33)30-17-10-13-24(14-18-30)23-11-6-4-7-12-23/h4,6-7,11-12,21,24H,3,5,8-10,13-20H2,1-2H3
• InChIKey: LPZDWLHEIAGQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-3-(4-phenylazepane-1-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-6-methyl-3-(4-phenylazepane-1-carbonyl)-1-[2-(piperidin-1-yl)ethyl]pyridin-4-one
• 别名: 2-ethyl-6-methyl-3-[(4-phenyl-1-azepanyl)carbonyl]-1-[2-(1-piperidinyl)ethyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.741309
• LogD (pH = 7.4): 3.5153437
• Log P: 4.3958883
• 摩尔折射率: 138.3109 cm^3
• 极化性: 52.13065 Å^3
• 极化表面积: 43.86 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: 3.26
• LOG S: -4.75
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5