4-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)benzoic acid

• ChemBase编号: 630040
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(ncc(s1)CN1CCN(c2ccc(C(=O)O)cc2)CC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCN(CC1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H22N4O2S/c1-19(2)17-18-11-15(24-17)12-20-7-9-21(10-8-20)14-5-3-13(4-6-14)16(22)23/h3-6,11H,7-10,12H2,1-2H3,(H,22,23)
• InChIKey: QOKCXRCSHXKKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)benzoic acid
• IUPAC传统名: 4-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)benzoic acid
• 别名: 4-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.5328217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47717175
• LogD (pH = 7.4): 0.21841836
• Log P: 0.492129
• 摩尔折射率: 97.2999 cm^3
• 极化性: 36.00401 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.1
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5