N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(trifluoromethyl)benzamide

• ChemBase编号: 571758
• 分子式: C23H26F4N2O
• 平均质量: 422.4589528
• 单一同位素质量: 422.19812634
• SMILES: C(c1ccc(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)cc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C(F)(F)F)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H26F4N2O/c1-28(22(30)19-8-10-20(11-9-19)23(25,26)27)15-17-5-4-13-29(16-17)14-12-18-6-2-3-7-21(18)24/h2-3,6-11,17H,4-5,12-16H2,1H3
• InChIKey: ILXRYXHUUNCMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(trifluoromethyl)benzamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8587518
• LogD (pH = 7.4): 3.583107
• Log P: 4.8338866
• 摩尔折射率: 110.6578 cm^3
• 极化性: 40.73325 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 4.37
• LOG S: -5.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6