2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-[4-(propan-2-yl)phenyl]acetic acid

• ChemBase编号: 511898
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ccn1)C)CN1CCN(C(C(=O)O)c2ccc(cc2)C(C)C)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(C)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)16-4-6-17(7-5-16)19(20(25)26)24-12-10-23(11-13-24)14-18-21-8-9-22(18)3/h4-9,15,19H,10-14H2,1-3H3,(H,25,26)
• InChIKey: UVXBNTSRZKEGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-[4-(propan-2-yl)phenyl]acetic acid
• IUPAC传统名: (4-isopropylphenyl)({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl})acetic acid
• 别名: (4-isopropylphenyl){4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.4780756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6433876
• LogD (pH = 7.4): -0.1282054
• Log P: -0.1361451
• 摩尔折射率: 102.4626 cm^3
• 极化性: 39.66179 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.07
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6