3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 675969
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCCC2)CC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H27FN2O3/c1-26-18-6-5-16(14-17(18)21)20(25)23-12-8-15(9-13-23)4-7-19(24)22-10-2-3-11-22/h5-6,14-15H,2-4,7-13H2,1H3
• InChIKey: VKPHULVXLATGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(3-fluoro-4-methoxybenzoyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0087562
• LogD (pH = 7.4): 2.0087566
• Log P: 2.0087566
• 摩尔折射率: 98.324 cm^3
• 极化性: 37.227917 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4