2-{2-methoxy-5-[(4-sulfamoylpiperazin-1-yl)methyl]phenoxy}acetic acid

• ChemBase编号: 423463
• 分子式: C14H21N3O6S
• 平均质量: 359.39804
• 单一同位素质量: 359.11510641
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(OCC(=O)O)c(cc2)OC)CC1)N
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C14H21N3O6S/c1-22-12-3-2-11(8-13(12)23-10-14(18)19)9-16-4-6-17(7-5-16)24(15,20)21/h2-3,8H,4-7,9-10H2,1H3,(H,18,19)(H2,15,20,21)
• InChIKey: JSCOFYPVNAJCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methoxy-5-[(4-sulfamoylpiperazin-1-yl)methyl]phenoxy}acetic acid
• IUPAC传统名: 2-methoxy-5-[(4-sulfamoylpiperazin-1-yl)methyl]phenoxyacetic acid
• 别名: (5-{[4-(aminosulfonyl)piperazin-1-yl]methyl}-2-methoxyphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.214113
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.3128066
• LogD (pH = 7.4): -4.211713
• Log P: -3.2069638
• 摩尔折射率: 86.3087 cm^3
• 极化性: 34.694237 Å^3
• 极化表面积: 122.4 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: 2
• Log P: -1.36
• LOG S: -4.04
• 极化表面积: 122.4 Å^2
• 可自由旋转的化学键: 6