2-(1-methylpiperidin-2-yl)-1-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 823689
• 分子式: C20H28F3N3O
• 平均质量: 383.4510296
• 单一同位素质量: 383.21844719
• SMILES: C(=O)(CC1N(C)CCCC1)N1CCN(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CN1CCCCC1CC(=O)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H28F3N3O/c1-24-8-3-2-7-18(24)14-19(27)26-11-9-25(10-12-26)15-16-5-4-6-17(13-16)20(21,22)23/h4-6,13,18H,2-3,7-12,14-15H2,1H3
• InChIKey: KAIBUFNFJKRDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-2-yl)-1-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1-methylpiperidin-2-yl)-1-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)ethanone
• 别名: 1-[(1-methylpiperidin-2-yl)acetyl]-4-[3-(trifluoromethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9639065
• LogD (pH = 7.4): 0.9674952
• Log P: 2.9051495
• 摩尔折射率: 100.8363 cm^3
• 极化性: 38.05563 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5