3-[(4-methylpiperazin-1-yl)sulfonyl]-5-(pyridin-3-yl)benzoic acid

• ChemBase编号: 330228
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1cccnc1)C(=O)O
• InChI: InChI=1S/C17H19N3O4S/c1-19-5-7-20(8-6-19)25(23,24)16-10-14(9-15(11-16)17(21)22)13-3-2-4-18-12-13/h2-4,9-12H,5-8H2,1H3,(H,21,22)
• InChIKey: PBEBFUMITPHGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-(pyridin-3-yl)benzoic acid
• IUPAC传统名: 3-(4-methylpiperazin-1-ylsulfonyl)-5-(pyridin-3-yl)benzoic acid
• 别名: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-pyridin-3-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.5264957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2425234
• LogD (pH = 7.4): -2.226889
• Log P: -1.2809815
• 摩尔折射率: 94.2949 cm^3
• 极化性: 37.986725 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.74
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3