N-methyl-4-(piperidin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide

• ChemBase编号: 633612
• 分子式: C21H23F3N2O
• 平均质量: 376.4153296
• 单一同位素质量: 376.17624803
• SMILES: C(c1cc(CN(C(=O)c2ccc(cc2)C2CNCCC2)C)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O/c1-26(14-15-4-2-6-19(12-15)21(22,23)24)20(27)17-9-7-16(8-10-17)18-5-3-11-25-13-18/h2,4,6-10,12,18,25H,3,5,11,13-14H2,1H3
• InChIKey: YGPDZQKUNCRUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(piperidin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide
• IUPAC传统名: N-methyl-4-(piperidin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide
• 别名: N-methyl-4-piperidin-3-yl-N-[3-(trifluoromethyl)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.83825696
• LogD (pH = 7.4): 1.550476
• Log P: 4.0565786
• 摩尔折射率: 100.8601 cm^3
• 极化性: 37.323013 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.11
• LOG S: -4.6
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5