3-[1-(3-chloro-2-fluorobenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 330667
• 分子式: C19H24ClFN2O2
• 平均质量: 366.8574632
• 单一同位素质量: 366.15103392
• SMILES: C(=O)(c1c(c(Cl)ccc1)F)N1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C19H24ClFN2O2/c20-16-7-3-6-15(18(16)21)19(25)23-12-4-5-14(13-23)8-9-17(24)22-10-1-2-11-22/h3,6-7,14H,1-2,4-5,8-13H2
• InChIKey: ZEQGNPXFJVPYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(3-chloro-2-fluorobenzoyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(3-chloro-2-fluorobenzoyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.848426
• LogD (pH = 7.4): 2.8484263
• Log P: 2.8484263
• 摩尔折射率: 96.5886 cm^3
• 极化性: 36.629284 Å^3
• 极化表面积: 40.62 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: 2.0
• LOG S: -3.92
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4