5-(azepane-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 424860
• 分子式: C20H25F3N2O2
• 平均质量: 382.4199096
• 单一同位素质量: 382.18681271
• SMILES: N1(C(=O)CCC(C(=O)N2CCCCCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(CN1Cc1cccc(c1)C(F)(F)F)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H25F3N2O2/c21-20(22,23)17-7-5-6-15(12-17)13-25-14-16(8-9-18(25)26)19(27)24-10-3-1-2-4-11-24/h5-7,12,16H,1-4,8-11,13-14H2
• InChIKey: PVMBXHFSOGEERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-(1-azepanylcarbonyl)-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0049522
• LogD (pH = 7.4): 3.0049534
• Log P: 3.0049534
• 摩尔折射率: 96.7864 cm^3
• 极化性: 36.29592 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3