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

• ChemBase编号: 846807
• 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(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C1CCCC1
• InChI: InChI=1S/C19H26FNO/c20-18-9-3-5-15(13-18)10-11-16-6-4-12-21(14-16)19(22)17-7-1-2-8-17/h3,5,9,13,16-17H,1-2,4,6-8,10-12,14H2
• InChIKey: JDAOZYMUYIQFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-3-[2-(3-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-3-[2-(3-fluorophenyl)ethyl]piperidine
• 别名: 1-(cyclopentylcarbonyl)-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): 4.466978
• LogD (pH = 7.4): 4.4669795
• Log P: 4.4669795
• 摩尔折射率: 86.9875 cm^3
• 极化性: 33.59126 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: -4.99
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4