4,4,4-trifluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbutanamide

• ChemBase编号: 520147
• 分子式: C20H29F3N2O2
• 平均质量: 386.4516696
• 单一同位素质量: 386.21811284
• SMILES: C(CCC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C)(F)(F)F
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C20H29F3N2O2/c1-24(19(26)9-11-20(21,22)23)14-16-6-5-12-25(15-16)13-10-17-7-3-4-8-18(17)27-2/h3-4,7-8,16H,5-6,9-15H2,1-2H3
• InChIKey: PKYZQFQCFFIJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbutanamide
• IUPAC传统名: 4,4,4-trifluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbutanamide
• 别名: 4,4,4-trifluoro-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0342209
• LogD (pH = 7.4): 1.5851009
• Log P: 3.1367564
• 摩尔折射率: 100.2716 cm^3
• 极化性: 37.906834 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7