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

• ChemBase编号: 592243
• 分子式: C19H26F4N2O
• 平均质量: 374.4161528
• 单一同位素质量: 374.19812634
• SMILES: C(CCC(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)CCC(F)(F)F
• InChI: InChI=1S/C19H26F4N2O/c1-24(18(26)6-10-19(21,22)23)14-15-7-11-25(12-8-15)13-9-16-4-2-3-5-17(16)20/h2-5,15H,6-14H2,1H3
• InChIKey: YWUOZYOUDLKWIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4829774
• LogD (pH = 7.4): 2.225678
• Log P: 3.395573
• 摩尔折射率: 94.1236 cm^3
• 极化性: 35.125034 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: 2.41
• LOG S: -4.06
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7