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

• ChemBase编号: 342081
• 分子式: C24H28F4N2O
• 平均质量: 436.4855328
• 单一同位素质量: 436.21377641
• SMILES: C(c1cc(CC(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)ccc1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H28F4N2O/c1-29(23(31)16-20-3-2-4-21(15-20)24(26,27)28)17-19-10-13-30(14-11-19)12-9-18-5-7-22(25)8-6-18/h2-8,15,19H,9-14,16-17H2,1H3
• InChIKey: ZLWFWMWDQOJLHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6000113
• LogD (pH = 7.4): 3.2181156
• Log P: 4.7724953
• 摩尔折射率: 114.808 cm^3
• 极化性: 42.76292 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.93
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7