2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylcarbamoyl)phenyl]acetic acid

• ChemBase编号: 533435
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(c1ccc(C(N2CCN(CC2)C2CCCCC2)C(=O)O)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C(C(=O)O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)20(25)17-10-8-16(9-11-17)19(21(26)27)24-14-12-23(13-15-24)18-6-4-3-5-7-18/h8-11,18-19H,3-7,12-15H2,1-2H3,(H,26,27)
• InChIKey: SKHQJQMHUGTRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylcarbamoyl)phenyl]acetic acid
• IUPAC传统名: (4-cyclohexylpiperazin-1-yl)[4-(dimethylcarbamoyl)phenyl]acetic acid
• 别名: (4-cyclohexylpiperazin-1-yl){4-[(dimethylamino)carbonyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9769132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19019003
• LogD (pH = 7.4): -0.18776256
• Log P: -0.18283823
• 摩尔折射率: 106.3667 cm^3
• 极化性: 41.043453 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 1.39
• LOG S: -5.18
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5