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

• ChemBase编号: 454098
• 分子式: C22H26F3N3O
• 平均质量: 405.4565496
• 单一同位素质量: 405.20279713
• SMILES: C(c1c(CNC2CCN(c3ccc(C(=O)N(C)C)cc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C22H26F3N3O/c1-27(2)21(29)16-7-9-19(10-8-16)28-13-11-18(12-14-28)26-15-17-5-3-4-6-20(17)22(23,24)25/h3-10,18,26H,11-15H2,1-2H3
• InChIKey: IDBUHVLKYLFCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-({[2-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• IUPAC传统名: N,N-dimethyl-4-[4-({[2-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• 别名: N,N-dimethyl-4-(4-{[2-(trifluoromethyl)benzyl]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): 0.44928905
• LogD (pH = 7.4): 1.5303148
• Log P: 3.625362
• 摩尔折射率: 110.1011 cm^3
• 极化性: 40.387596 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.17
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5