1-(1-acetylpiperidin-4-yl)-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 842737
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCCN1C1CCN(CC1)C(=O)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C24H28FN3O2/c1-17(29)27-14-11-22(12-15-27)28-13-3-6-23(28)24(30)26-21-9-7-18(8-10-21)19-4-2-5-20(25)16-19/h2,4-5,7-10,16,22-23H,3,6,11-15H2,1H3,(H,26,30)
• InChIKey: IYSKNRJMGUXIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-acetylpiperidin-4-yl)-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1-acetylpiperidin-4-yl)-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1-acetyl-4-piperidinyl)-N-(3'-fluoro-4-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.306288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43457457
• LogD (pH = 7.4): 2.1768105
• Log P: 2.7638361
• 摩尔折射率: 116.7112 cm^3
• 极化性: 45.49266 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4