2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(2,4-dimethylphenyl)acetic acid

• ChemBase编号: 675528
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(c2c(cc(cc2)C)C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1C)C)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-15-6-7-17(16(2)14-15)18(19(25)26)23-12-8-21(9-13-23,20(22)27)24-10-4-3-5-11-24/h6-7,14,18H,3-5,8-13H2,1-2H3,(H2,22,27)(H,25,26)
• InChIKey: HLQDWKBSJRWSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(2,4-dimethylphenyl)acetic acid
• IUPAC传统名: [4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl](2,4-dimethylphenyl)acetic acid
• 别名: [4'-(aminocarbonyl)-1,4'-bipiperidin-1'-yl](2,4-dimethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7011001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5700526
• LogD (pH = 7.4): -0.40667844
• Log P: -0.34974653
• 摩尔折射率: 106.0527 cm^3
• 极化性: 41.10913 Å^3
• 极化表面积: 86.87 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: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -6.45
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5