(3R,4R)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-N,3-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 482660
• 分子式: C17H28N2O4S
• 平均质量: 356.48022
• 单一同位素质量: 356.17697839
• SMILES: S(=O)(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)N(Cc1ccccc1)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H28N2O4S/c1-15-13-19(11-9-17(15,20)10-12-23-3)24(21,22)18(2)14-16-7-5-4-6-8-16/h4-8,15,20H,9-14H2,1-3H3/t15-,17-/m1/s1
• InChIKey: VZRMWLLIDKBNON-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-N,3-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: (3R,4R)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-N,3-dimethylpiperidine-1-sulfonamide
• 别名: (3R*,4R*)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-N,3-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 14.400586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3620088
• LogD (pH = 7.4): 0.3620095
• Log P: 0.36200956
• 摩尔折射率: 94.9802 cm^3
• 极化性: 38.01756 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.13
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5