1-[3-(dimethylcarbamoyl)propanoyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 403561
• 分子式: C24H28FN3O4
• 平均质量: 441.4952232
• 单一同位素质量: 441.20638461
• SMILES: N1(C(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CCCC1)C(=O)CCC(=O)N(C)C
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCC(=O)N(C)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H28FN3O4/c1-27(2)22(29)14-15-23(30)28-16-6-5-8-20(28)24(31)26-17-10-12-18(13-11-17)32-21-9-4-3-7-19(21)25/h3-4,7,9-13,20H,5-6,8,14-16H2,1-2H3,(H,26,31)
• InChIKey: UGGVNSSFCFVJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylcarbamoyl)propanoyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[3-(dimethylcarbamoyl)propanoyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[4-(dimethylamino)-4-oxobutanoyl]-N-[4-(2-fluorophenoxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.66426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4999328
• LogD (pH = 7.4): 2.4999325
• Log P: 2.4999328
• 摩尔折射率: 119.4746 cm^3
• 极化性: 45.3355 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.54
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7