4-(hydroxymethyl)-N,N-dimethyl-4-(2-phenylethyl)piperidine-1-sulfonamide

• ChemBase编号: 780069
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(N1CCC(CC1)(CCc1ccccc1)CO)N(C)C
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C16H26N2O3S/c1-17(2)22(20,21)18-12-10-16(14-19,11-13-18)9-8-15-6-4-3-5-7-15/h3-7,19H,8-14H2,1-2H3
• InChIKey: LWCBXNLTNHGVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N,N-dimethyl-4-(2-phenylethyl)piperidine-1-sulfonamide
• IUPAC传统名: 4-(hydroxymethyl)-N,N-dimethyl-4-(2-phenylethyl)piperidine-1-sulfonamide
• 别名: 4-(hydroxymethyl)-N,N-dimethyl-4-(2-phenylethyl)-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 15.105074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0830015
• LogD (pH = 7.4): 1.0830028
• Log P: 1.0830028
• 摩尔折射率: 88.6658 cm^3
• 极化性: 35.398914 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.02
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4