3-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}piperidin-3-ol

• ChemBase编号: 466651
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1CCN(CC2(O)CNCCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C17H27N3O3S/c1-15-3-5-16(6-4-15)24(22,23)20-11-9-19(10-12-20)14-17(21)7-2-8-18-13-17/h3-6,18,21H,2,7-14H2,1H3
• InChIKey: LNAVSURCDXENCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}piperidin-3-ol
• 别名: 3-({4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6841123
• LogD (pH = 7.4): -1.6425596
• Log P: 0.7219975
• 摩尔折射率: 95.2181 cm^3
• 极化性: 38.00342 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.64
• LOG S: -2.17
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3