2-(6-methoxypyridin-3-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 722494
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: n1c(csc1C)CN1CCN(C(C(=O)O)c2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)C(N1CCN(CC1)Cc1csc(n1)C)C(=O)O
• InChI: InChI=1S/C17H22N4O3S/c1-12-19-14(11-25-12)10-20-5-7-21(8-6-20)16(17(22)23)13-3-4-15(24-2)18-9-13/h3-4,9,11,16H,5-8,10H2,1-2H3,(H,22,23)
• InChIKey: FGYGZILHFBDMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxypyridin-3-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (6-methoxypyridin-3-yl)({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl})acetic acid
• 别名: (6-methoxypyridin-3-yl){4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7033784
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0605654
• LogD (pH = 7.4): -1.886685
• Log P: -1.0374454
• 摩尔折射率: 94.84 cm^3
• 极化性: 36.848114 Å^3
• 极化表面积: 78.79 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: 7
• 质子供体: 1
• Log P: 0.63
• LOG S: -4.45
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6