N-benzyl-N-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-amine

• ChemBase编号: 777563
• 分子式: C21H23F3N2O
• 平均质量: 376.4153296
• 单一同位素质量: 376.17624803
• SMILES: C(=O)(N1CC(N(Cc2ccccc2)C)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccccc1C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C21H23F3N2O/c1-25(14-16-8-3-2-4-9-16)17-10-7-13-26(15-17)20(27)18-11-5-6-12-19(18)21(22,23)24/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3
• InChIKey: VBNKDDQLWLMCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[2-(trifluoromethyl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3033961
• LogD (pH = 7.4): 2.995691
• Log P: 4.357769
• 摩尔折射率: 100.7464 cm^3
• 极化性: 37.40094 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4