1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 464679
• 分子式: C18H26FNO
• 平均质量: 291.4035432
• 单一同位素质量: 291.19984268
• SMILES: N1(C(=O)C(C)(C)C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C18H26FNO/c1-18(2,3)17(21)20-11-5-7-15(13-20)10-9-14-6-4-8-16(19)12-14/h4,6,8,12,15H,5,7,9-11,13H2,1-3H3
• InChIKey: CXDXBMRWHQMZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 1-(2,2-dimethylpropanoyl)-3-[2-(3-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.597581
• LogD (pH = 7.4): 4.5975823
• Log P: 4.5975823
• 摩尔折射率: 84.0887 cm^3
• 极化性: 32.47778 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: 3.83
• LOG S: -4.31
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4