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

• ChemBase编号: 709389
• 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(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C18H24FNO/c1-18(10-11-18)17(21)20-12-4-5-14(13-20)8-9-15-6-2-3-7-16(15)19/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: LNDMZEZYBXOTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine
• 别名: 3-[2-(2-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: 31.75215 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: -4.14
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4