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

• ChemBase编号: 734334
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H26N2O4S/c1-14-7-10-19(11-8-14)25(23,24)20-9-3-6-17(13-20)15-4-2-5-16(12-15)18(21)22/h2,4-5,12,14,17H,3,6-11,13H2,1H3,(H,21,22)
• InChIKey: VYNRAAONSRDCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methylpiperidin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(4-methylpiperidin-1-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(4-methylpiperidin-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): 0.5772961
• LogD (pH = 7.4): -1.0876055
• Log P: 2.0475113
• 摩尔折射率: 97.0838 cm^3
• 极化性: 38.31326 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: 2.06
• LOG S: -3.63
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2