4,4,4-trifluoro-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]butanamide

• ChemBase编号: 516174
• 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(CC1)C)CCc1ccc(cc1)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CCC(F)(F)F)CC1CCN(CC1)C
• InChI: InChI=1S/C20H29F3N2O2/c1-24-12-8-17(9-13-24)15-25(19(26)7-11-20(21,22)23)14-10-16-3-5-18(27-2)6-4-16/h3-6,17H,7-15H2,1-2H3
• InChIKey: MBIUZAWHUCOGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]butanamide
• 别名: 4,4,4-trifluoro-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08162545
• LogD (pH = 7.4): 1.5329224
• Log P: 3.0951998
• 摩尔折射率: 100.3704 cm^3
• 极化性: 37.977856 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: 2.19
• LOG S: -3.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7