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

• ChemBase编号: 678461
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1C[C@H]([C@](C2CC2)(CC1)O)C)N(Cc1ccccc1)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H26N2O3S/c1-14-12-19(11-10-17(14,20)16-8-9-16)23(21,22)18(2)13-15-6-4-3-5-7-15/h3-7,14,16,20H,8-13H2,1-2H3/t14-,17+/m1/s1
• InChIKey: FFZGERQLJPHLGI-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1296018
• LogD (pH = 7.4): 1.1296026
• Log P: 1.1296026
• 摩尔折射率: 91.0133 cm^3
• 极化性: 36.585815 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3