N-(1-cycloheptylpiperidin-3-yl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 794469
• 分子式: C20H27F3N2O
• 平均质量: 368.4363896
• 单一同位素质量: 368.20754815
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H27F3N2O/c21-20(22,23)18-12-6-5-11-17(18)19(26)24-15-8-7-13-25(14-15)16-9-3-1-2-4-10-16/h5-6,11-12,15-16H,1-4,7-10,13-14H2,(H,24,26)
• InChIKey: CHXZVUCUDUYUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-(trifluoromethyl)benzamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.257153
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3305334
• LogD (pH = 7.4): 2.7634609
• Log P: 4.653459
• 摩尔折射率: 96.8523 cm^3
• 极化性: 36.323177 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.24
• LOG S: -5.11
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3