N,N-dimethyl-4-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]benzamide

• ChemBase编号: 517204
• 分子式: C23H28F3N3O
• 平均质量: 419.4831296
• 单一同位素质量: 419.21844719
• SMILES: C(c1c(CCNC2CCN(c3ccc(C(=O)N(C)C)cc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C23H28F3N3O/c1-28(2)22(30)18-7-9-20(10-8-18)29-15-12-19(13-16-29)27-14-11-17-5-3-4-6-21(17)23(24,25)26/h3-10,19,27H,11-16H2,1-2H3
• InChIKey: XIVAXOKODLDEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]benzamide
• IUPAC传统名: N,N-dimethyl-4-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]benzamide
• 别名: N,N-dimethyl-4-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)-1-piperidinyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6938312
• LogD (pH = 7.4): 1.3854947
• Log P: 3.9140232
• 摩尔折射率: 114.8561 cm^3
• 极化性: 42.14788 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6