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

• ChemBase编号: 513084
• 分子式: C19H26FNO
• 平均质量: 303.4142432
• 单一同位素质量: 303.19984268
• SMILES: N1(C(=O)C2CCCC2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)C1CCCC1
• InChI: InChI=1S/C19H26FNO/c20-18-10-4-3-7-16(18)12-11-15-6-5-13-21(14-15)19(22)17-8-1-2-9-17/h3-4,7,10,15,17H,1-2,5-6,8-9,11-14H2
• InChIKey: ALLVUOQQIZHJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-3-[2-(2-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-3-[2-(2-fluorophenyl)ethyl]piperidine
• 别名: 1-(cyclopentylcarbonyl)-3-[2-(2-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.466978
• LogD (pH = 7.4): 4.4669795
• Log P: 4.4669795
• 摩尔折射率: 86.9875 cm^3
• 极化性: 33.59264 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: 4.06
• LOG S: -4.88
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4