3-{1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 688551
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H25N3O4S/c1-18-8-10-19(11-9-18)25(23,24)20-7-3-6-16(13-20)14-4-2-5-15(12-14)17(21)22/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,21,22)
• InChIKey: QZHKYFBDSFQQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(4-methylpiperazin-1-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0398855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.650749
• LogD (pH = 7.4): -2.2866817
• Log P: -1.6603212
• 摩尔折射率: 96.4433 cm^3
• 极化性: 38.00792 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.26
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2