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

• ChemBase编号: 474297
• 分子式: C20H29F3N2O2
• 平均质量: 386.4516696
• 单一同位素质量: 386.21811284
• SMILES: C(CCC(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C)(F)(F)F
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C20H29F3N2O2/c1-24(19(26)7-11-20(21,22)23)15-16-8-12-25(13-9-16)14-10-17-5-3-4-6-18(17)27-2/h3-6,16H,7-15H2,1-2H3
• InChIKey: MZKNDKXFHLKZEN-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-4-yl}methyl)-N-methylbutanamide
• IUPAC传统名: 4,4,4-trifluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbutanamide
• 别名: 4,4,4-trifluoro-N-({1-[2-(2-methoxyphenyl)ethyl]-4-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): -0.016588004
• LogD (pH = 7.4): 1.6444722
• Log P: 3.0951998
• 摩尔折射率: 100.3704 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: 2.36
• LOG S: -3.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7