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

• ChemBase编号: 467870
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(N1CC(c2ccc(C(=O)O)cc2)CCC1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H26N2O5S/c1-25-17-8-11-19(12-9-17)26(23,24)20-10-2-3-16(13-20)14-4-6-15(7-5-14)18(21)22/h4-7,16-17H,2-3,8-13H2,1H3,(H,21,22)
• InChIKey: DIHYLKYDQPWSCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57371664
• LogD (pH = 7.4): -2.2479212
• Log P: 0.87131226
• 摩尔折射率: 98.8687 cm^3
• 极化性: 39.03528 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.63
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3