(3R,4R)-4-cyclobutyl-1-(2-methoxybenzenesulfonyl)-3-methylpiperidin-4-ol

• ChemBase编号: 344127
• 分子式: C17H25NO4S
• 平均质量: 339.4497
• 单一同位素质量: 339.15042929
• SMILES: S(=O)(=O)(N1C[C@H]([C@@](CC1)(C1CCC1)O)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C17H25NO4S/c1-13-12-18(11-10-17(13,19)14-6-5-7-14)23(20,21)16-9-4-3-8-15(16)22-2/h3-4,8-9,13-14,19H,5-7,10-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: OLYBMBDLFDDCEQ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-(2-methoxybenzenesulfonyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-(2-methoxybenzenesulfonyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-[(2-methoxyphenyl)sulfonyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2761965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8152553
• LogD (pH = 7.4): 1.8152552
• Log P: 1.8152553
• 摩尔折射率: 89.0458 cm^3
• 极化性: 35.719227 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 2.95
• LOG S: -4.2
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3