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

• ChemBase编号: 564631
• 分子式: C17H24FNO
• 平均质量: 277.3769632
• 单一同位素质量: 277.18419261
• SMILES: N1(C(=O)C(C)C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C17H24FNO/c1-13(2)17(20)19-10-4-6-15(12-19)9-8-14-5-3-7-16(18)11-14/h3,5,7,11,13,15H,4,6,8-10,12H2,1-2H3
• InChIKey: ZKEIEBKYHNNYRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.041568
• LogD (pH = 7.4): 4.0415683
• Log P: 4.0415683
• 摩尔折射率: 79.5877 cm^3
• 极化性: 30.636934 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: 3.43
• LOG S: -4.19
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3