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

• ChemBase编号: 369099
• 分子式: C21H29F3N2O
• 平均质量: 382.4629696
• 单一同位素质量: 382.22319822
• SMILES: C(c1cc(CCC2CN(C3CCN(C(=O)C)CC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H29F3N2O/c1-16(27)25-12-9-20(10-13-25)26-11-3-5-18(15-26)8-7-17-4-2-6-19(14-17)21(22,23)24/h2,4,6,14,18,20H,3,5,7-13,15H2,1H3
• InChIKey: QYMQOGLHXQUBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-acetyl-3-{2-[3-(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): 0.10558416
• LogD (pH = 7.4): 1.0607228
• Log P: 3.5599988
• 摩尔折射率: 101.5947 cm^3
• 极化性: 38.285114 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: -4.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4