(3E)-5,5-dimethyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}hex-3-enoic acid

• ChemBase编号: 649451
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(ccn1)C)CN1CCN(C(/C=C/C(C)(C)C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(N1CCN(CC1)Cc1nccn1C)/C=C/C(C)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-17(2,3)6-5-14(16(22)23)21-11-9-20(10-12-21)13-15-18-7-8-19(15)4/h5-8,14H,9-13H2,1-4H3,(H,22,23)/b6-5+
• InChIKey: WBVQMFUBNQEACS-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-5,5-dimethyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}hex-3-enoic acid
• IUPAC传统名: (3E)-5,5-dimethyl-2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}hex-3-enoic acid
• 别名: (3E)-5,5-dimethyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}hex-3-enoic acid

理论计算性质

JChem

• Acid pKa: 1.5066639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4465544
• LogD (pH = 7.4): -0.9397188
• Log P: -0.94144404
• 摩尔折射率: 92.1201 cm^3
• 极化性: 35.435867 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: 2.13
• LOG S: -5.43
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6