1-(4-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 740693
• 分子式: C20H25F3N2O2
• 平均质量: 382.4199096
• 单一同位素质量: 382.18681271
• SMILES: C(c1cc(C(=O)C2CN(C3CCN(C(=O)C)CC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O2/c1-14(26)24-10-7-18(8-11-24)25-9-3-5-16(13-25)19(27)15-4-2-6-17(12-15)20(21,22)23/h2,4,6,12,16,18H,3,5,7-11,13H2,1H3
• InChIKey: CXEJOYDLCSDQSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.359762
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56327575
• LogD (pH = 7.4): 1.1894213
• Log P: 2.3049755
• 摩尔折射率: 97.7291 cm^3
• 极化性: 36.64465 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.91
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3