[1-(4-methanesulfonylbenzenesulfonyl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol

• ChemBase编号: 648543
• 分子式: C19H29NO6S2
• 平均质量: 431.56666
• 单一同位素质量: 431.14362965
• SMILES: S(=O)(=O)(N1CCC(CC2OCCCC2)(CC1)CO)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)C)CC1CCCCO1
• InChI: InChI=1S/C19H29NO6S2/c1-27(22,23)17-5-7-18(8-6-17)28(24,25)20-11-9-19(15-21,10-12-20)14-16-4-2-3-13-26-16/h5-8,16,21H,2-4,9-15H2,1H3
• InChIKey: MSTCJBJAFZYNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methanesulfonylbenzenesulfonyl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(4-methanesulfonylbenzenesulfonyl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol
• 别名: [1-{[4-(methylsulfonyl)phenyl]sulfonyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5847482
• LogD (pH = 7.4): 0.5847482
• Log P: 0.5847482
• 摩尔折射率: 108.0464 cm^3
• 极化性: 43.611668 Å^3
• 极化表面积: 100.98 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: 7
• 质子供体: 1
• Log P: 0.42
• LOG S: -3.06
• 极化表面积: 100.98 Å^2
• 可自由旋转的化学键: 4