(3E)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-4-phenylbut-3-enoic acid

• ChemBase编号: 819200
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(ccn1)C)CN1CCN(C(/C=C/c2ccccc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(N1CCN(CC1)Cc1nccn1C)/C=C/c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-21-10-9-20-18(21)15-22-11-13-23(14-12-22)17(19(24)25)8-7-16-5-3-2-4-6-16/h2-10,17H,11-15H2,1H3,(H,24,25)/b8-7+
• InChIKey: PTFLMXDNZNZWHM-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-4-phenylbut-3-enoic acid
• IUPAC传统名: (3E)-2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-4-phenylbut-3-enoic acid
• 别名: (3E)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-4-phenylbut-3-enoic acid

理论计算性质

JChem

• Acid pKa: 1.3735462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2484945
• LogD (pH = 7.4): -0.75093657
• Log P: -0.7456867
• 摩尔折射率: 98.5904 cm^3
• 极化性: 37.735706 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: 2.07
• LOG S: -5.52
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6