1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 603708
• 分子式: C17H23F2NO
• 平均质量: 295.3674264
• 单一同位素质量: 295.1747708
• SMILES: N1(C(=O)C(C)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C17H23F2NO/c1-12(2)17(21)20-9-3-4-14(11-20)6-5-13-7-8-15(18)16(19)10-13/h7-8,10,12,14H,3-6,9,11H2,1-2H3
• InChIKey: ALLNVNVDRANGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-isobutyrylpiperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1842694
• LogD (pH = 7.4): 4.18427
• Log P: 4.18427
• 摩尔折射率: 79.8041 cm^3
• 极化性: 30.325338 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.53
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3