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

• ChemBase编号: 569710
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: n1c(csc1C)CN1CCN(C(c2cscc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1cscc1)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C15H19N3O2S2/c1-11-16-13(10-22-11)8-17-3-5-18(6-4-17)14(15(19)20)12-2-7-21-9-12/h2,7,9-10,14H,3-6,8H2,1H3,(H,19,20)
• InChIKey: ZZYUJQWMXSCNBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -1.1518284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52693355
• LogD (pH = 7.4): -1.19815
• Log P: -0.5212834
• 摩尔折射率: 87.326 cm^3
• 极化性: 33.88171 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.76
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5