3-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 648136
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: C(=O)(N1CCCC1)CCN1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H29FN2O/c21-19-8-2-1-7-18(19)10-9-17-6-5-12-22(16-17)15-11-20(24)23-13-3-4-14-23/h1-2,7-8,17H,3-6,9-16H2
• InChIKey: OIYBLNPCUGYSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[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): -0.07789889
• LogD (pH = 7.4): 1.1196849
• Log P: 3.3323548
• 摩尔折射率: 96.0557 cm^3
• 极化性: 36.96112 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6