2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-(3-propoxyphenyl)acetic acid

• ChemBase编号: 743831
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(ccn1)C)CN1CCN(C(c2cc(OCCC)ccc2)C(=O)O)CC1
• Canonical SMILES: CCCOc1cccc(c1)C(N1CCN(CC1)Cc1nccn1C)C(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-3-13-27-17-6-4-5-16(14-17)19(20(25)26)24-11-9-23(10-12-24)15-18-21-7-8-22(18)2/h4-8,14,19H,3,9-13,15H2,1-2H3,(H,25,26)
• InChIKey: IMAYRPDORMCMIT-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-(3-propoxyphenyl)acetic acid
• IUPAC传统名: {4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}(3-propoxyphenyl)acetic acid
• 别名: {4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}(3-propoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3433765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1212379
• LogD (pH = 7.4): -0.6347049
• Log P: -0.62090784
• 摩尔折射率: 104.0076 cm^3
• 极化性: 40.42124 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.88
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8