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

• ChemBase编号: 402864
• 分子式: C21H23F3N2O2
• 平均质量: 392.4147296
• 单一同位素质量: 392.17116265
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O2/c1-28-17-8-4-6-15(12-17)13-26-11-5-7-16(14-26)25-20(27)18-9-2-3-10-19(18)21(22,23)24/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3,(H,25,27)
• InChIKey: ROAVXWPUVWZHHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.257147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9399447
• LogD (pH = 7.4): 3.5955343
• Log P: 3.9764216
• 摩尔折射率: 102.3129 cm^3
• 极化性: 38.12043 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.51
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4