(3S,4S)-4-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}piperidine-3,4-diol

• ChemBase编号: 501393
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CC[C@]([C@H](C1)O)(C)O)C
• InChI: InChI=1S/C17H27NO2/c1-13(2)10-14-4-6-15(7-5-14)11-18-9-8-17(3,20)16(19)12-18/h4-7,13,16,19-20H,8-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: RIOCRUQMDSOKBR-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-(4-isobutylbenzyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.47979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34376937
• LogD (pH = 7.4): 1.411231
• Log P: 2.512562
• 摩尔折射率: 82.8521 cm^3
• 极化性: 32.549023 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -2.6
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4