1-[3-(dimethylcarbamoyl)propanoyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 472874
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCC(=O)N(C)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O3/c1-27(2)22(29)12-13-23(30)28-14-4-6-19(16-28)24(31)26-21-7-3-5-18(15-21)17-8-10-20(25)11-9-17/h3,5,7-11,15,19H,4,6,12-14,16H2,1-2H3,(H,26,31)
• InChIKey: RTNAXEFYUKCGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylcarbamoyl)propanoyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(dimethylcarbamoyl)propanoyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[4-(dimethylamino)-4-oxobutanoyl]-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3355832
• LogD (pH = 7.4): 2.3355832
• Log P: 2.3355834
• 摩尔折射率: 118.626 cm^3
• 极化性: 45.90438 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.97
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6