2-chloro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-5-(trifluoromethyl)benzamide

• ChemBase编号: 610140
• 分子式: C21H22ClF3N2O2
• 平均质量: 426.8597896
• 单一同位素质量: 426.13219029
• SMILES: c1(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C21H22ClF3N2O2/c1-29-17-6-2-4-14(10-17)12-27-9-3-5-16(13-27)26-20(28)18-11-15(21(23,24)25)7-8-19(18)22/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,26,28)
• InChIKey: MVGVQFVGLGYLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-[1-(3-methoxybenzyl)-3-piperidinyl]-5-(trifluoromethyl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.38

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.343045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5808053
• LogD (pH = 7.4): 4.2215934
• Log P: 4.5804663
• 摩尔折射率: 107.1177 cm^3
• 极化性: 40.07329 Å^3
• 极化表面积: 41.57 Å^2