3-[2-(4-fluorophenyl)piperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 701882
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: C(=O)(N1CCCC1)CCN1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1CCC(=O)N1CCCC1
• InChI: InChI=1S/C18H25FN2O/c19-16-8-6-15(7-9-16)17-5-1-2-11-20(17)14-10-18(22)21-12-3-4-13-21/h6-9,17H,1-5,10-14H2
• InChIKey: HYRHLYMIDLLMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)piperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[2-(4-fluorophenyl)piperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-(4-fluorophenyl)-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): -0.29880774
• LogD (pH = 7.4): 1.4056337
• Log P: 2.7286808
• 摩尔折射率: 86.5699 cm^3
• 极化性: 33.350925 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: 3.14
• LOG S: -4.1
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4