(3R,4S)-1-(2-methoxy-4-methylbenzenesulfonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 626750
• 分子式: C15H23NO4S
• 平均质量: 313.41242
• 单一同位素质量: 313.13477922
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C15H23NO4S/c1-11-5-6-14(13(9-11)20-4)21(18,19)16-8-7-15(3,17)12(2)10-16/h5-6,9,12,17H,7-8,10H2,1-4H3/t12-,15+/m1/s1
• InChIKey: BOXVFVIPEOEBIN-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2-methoxy-4-methylbenzenesulfonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(2-methoxy-4-methylbenzenesulfonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(2-methoxy-4-methylphenyl)sulfonyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.713103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4603387
• LogD (pH = 7.4): 1.4603386
• Log P: 1.4603387
• 摩尔折射率: 82.2926 cm^3
• 极化性: 32.693604 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.6
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2