(3R,4S)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 829739
• 分子式: C17H27NO3S
• 平均质量: 325.46618
• 单一同位素质量: 325.17116473
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1cc(SC)c(cc1CN1CC[C@]([C@@H](C1)C)(C)O)OC
• InChI: InChI=1S/C17H27NO3S/c1-12-10-18(7-6-17(12,2)19)11-13-8-15(21-4)16(22-5)9-14(13)20-3/h8-9,12,19H,6-7,10-11H2,1-5H3/t12-,17+/m1/s1
• InChIKey: FEEROWHBNZWOFZ-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[2,5-dimethoxy-4-(methylthio)benzyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.080701835
• LogD (pH = 7.4): 1.79832
• Log P: 2.305477
• 摩尔折射率: 93.0649 cm^3
• 极化性: 36.397427 Å^3
• 极化表面积: 41.93 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: 2.34
• LOG S: -2.56
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5