N-benzyl-4-hydroxy-4-(hydroxymethyl)-N-methylpiperidine-1-sulfonamide

• ChemBase编号: 742123
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: S(=O)(=O)(N1CCC(CC1)(O)CO)N(Cc1ccccc1)C
• Canonical SMILES: OCC1(O)CCN(CC1)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C14H22N2O4S/c1-15(11-13-5-3-2-4-6-13)21(19,20)16-9-7-14(18,12-17)8-10-16/h2-6,17-18H,7-12H2,1H3
• InChIKey: XYHGMNOEIMWEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-hydroxy-4-(hydroxymethyl)-N-methylpiperidine-1-sulfonamide
• IUPAC传统名: N-benzyl-4-hydroxy-4-(hydroxymethyl)-N-methylpiperidine-1-sulfonamide
• 别名: N-benzyl-4-hydroxy-4-(hydroxymethyl)-N-methylpiperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.803954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.820401
• LogD (pH = 7.4): -0.8204004
• Log P: -0.82040024
• 摩尔折射率: 80.9472 cm^3
• 极化性: 32.44069 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.19
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3