(3S,4S)-4-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3,4-diol

• ChemBase编号: 451674
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H21NO2S/c1-14(17)7-8-15(10-13(14)16)9-11-3-5-12(18-2)6-4-11/h3-6,13,16-17H,7-10H2,1-2H3/t13-,14-/m0/s1
• InChIKey: QEEDLKNJISJEEM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[4-(methylthio)benzyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8919154
• LogD (pH = 7.4): 0.8530754
• Log P: 1.4512013
• 摩尔折射率: 76.8192 cm^3
• 极化性: 30.135378 Å^3
• 极化表面积: 43.7 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: 2
• Log P: 1.4
• LOG S: -1.34
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3