1-[4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 529193
• 分子式: C21H29F3N2O
• 平均质量: 382.4629696
• 单一同位素质量: 382.22319822
• SMILES: C(c1c(CCC2CN(C3CCN(C(=O)C)CC3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H29F3N2O/c1-16(27)25-13-10-19(11-14-25)26-12-4-5-17(15-26)8-9-18-6-2-3-7-20(18)21(22,23)24/h2-3,6-7,17,19H,4-5,8-15H2,1H3
• InChIKey: YPHUBUDQALAAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-acetyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.11123352
• LogD (pH = 7.4): 1.1078534
• Log P: 3.5599988
• 摩尔折射率: 101.5947 cm^3
• 极化性: 38.285915 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.94
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4