3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 865183
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: S(=O)(=O)(CC1CN(Cc2cc(C(=O)O)ccc2)CCC1)C
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C15H21NO4S/c1-21(19,20)11-13-5-3-7-16(10-13)9-12-4-2-6-14(8-12)15(17)18/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,17,18)
• InChIKey: OKBYQVGXRBREDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 3-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5690167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8263849
• LogD (pH = 7.4): -2.1898098
• Log P: -1.829697
• 摩尔折射率: 82.4891 cm^3
• 极化性: 32.376644 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.17
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5