4-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)piperazine-2-carboxylic acid

• ChemBase编号: 713160
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nc2c(s1)cccc2)N1CC(N(Cc2nc[nH]c2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1Cc1c[nH]cn1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N5O2S/c22-15(23)13-9-21(6-5-20(13)8-11-7-17-10-18-11)16-19-12-3-1-2-4-14(12)24-16/h1-4,7,10,13H,5-6,8-9H2,(H,17,18)(H,22,23)
• InChIKey: VRNHGVLUMDBHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)piperazine-2-carboxylic acid
• 别名: 4-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.578738
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8380374
• LogD (pH = 7.4): -0.2042949
• Log P: 0.8666317
• 摩尔折射率: 89.9558 cm^3
• 极化性: 35.530094 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -4.46
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4