3-[2-(3-fluorophenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine

• ChemBase编号: 845428
• 分子式: C18H24FNO
• 平均质量: 289.3876632
• 单一同位素质量: 289.18419261
• SMILES: N1(C(=O)C2(CC2)C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C1(C)CC1
• InChI: InChI=1S/C18H24FNO/c1-18(9-10-18)17(21)20-11-3-5-15(13-20)8-7-14-4-2-6-16(19)12-14/h2,4,6,12,15H,3,5,7-11,13H2,1H3
• InChIKey: SREVEKNYSYZIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 3-[2-(3-fluorophenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine
• 别名: 3-[2-(3-fluorophenyl)ethyl]-1-[(1-methylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.133855
• LogD (pH = 7.4): 4.1338563
• Log P: 4.1338563
• 摩尔折射率: 82.2865 cm^3
• 极化性: 31.750776 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: 3.46
• LOG S: -4.25
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4