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

• ChemBase编号: 335859
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCC(CC1)(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)N1CCC(CC1)(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-19(2)8-11-20(12-9-19)26(24,25)21-10-4-7-17(14-21)15-5-3-6-16(13-15)18(22)23/h3,5-6,13,17H,4,7-12,14H2,1-2H3,(H,22,23)
• InChIKey: LOMASRQRINGQJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.040967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8773432
• LogD (pH = 7.4): -0.7875584
• Log P: 2.3475585
• 摩尔折射率: 101.5589 cm^3
• 极化性: 40.148983 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2