1-(3-chloro-4-fluorobenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 401737
• 分子式: C18H24ClFN2O
• 平均质量: 338.8473632
• 单一同位素质量: 338.1561193
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H24ClFN2O/c19-16-13-14(6-7-17(16)20)18(23)22-11-2-1-5-15(22)8-12-21-9-3-4-10-21/h6-7,13,15H,1-5,8-12H2
• InChIKey: BQQPRSBFJWLKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorobenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(3-chloro-4-fluorobenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-(3-chloro-4-fluorobenzoyl)-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.06307745
• LogD (pH = 7.4): 1.4417497
• Log P: 3.4125197
• 摩尔折射率: 92.1887 cm^3
• 极化性: 35.057255 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4