methyl 5-{[4-(4-carbamoyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl}-2-hydroxybenzoate

• ChemBase编号: 830719
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: n1c(scc1C(=O)N)N1CCN(Cc2cc(C(=O)OC)c(cc2)O)CC1
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H20N4O4S/c1-25-16(24)12-8-11(2-3-14(12)22)9-20-4-6-21(7-5-20)17-19-13(10-26-17)15(18)23/h2-3,8,10,22H,4-7,9H2,1H3,(H2,18,23)
• InChIKey: NTNSDJAUBWZDSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.677285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6507304
• LogD (pH = 7.4): 2.5405583
• Log P: 2.5823274
• 摩尔折射率: 98.5436 cm^3
• 极化性: 36.80911 Å^3
• 极化表面积: 108.99 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: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.0
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 6