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

• ChemBase编号: 333442
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(n(ccn1)C)CN1CCN(C(c2cocc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccoc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C15H20N4O3/c1-17-4-3-16-13(17)10-18-5-7-19(8-6-18)14(15(20)21)12-2-9-22-11-12/h2-4,9,11,14H,5-8,10H2,1H3,(H,20,21)
• InChIKey: NETGVGVYOVLVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.080993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6352088
• LogD (pH = 7.4): -2.0658112
• Log P: -1.4597744
• 摩尔折射率: 80.7852 cm^3
• 极化性: 31.121904 Å^3
• 极化表面积: 74.74 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -3.84
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 5