(3S,4S)-1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 701977
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Cc1cc(CN2CC[C@]([C@H](C2)O)(C)O)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C18H25N3O2/c1-13-9-14(2)17(21-7-4-6-19-21)15(10-13)11-20-8-5-18(3,23)16(22)12-20/h4,6-7,9-10,16,22-23H,5,8,11-12H2,1-3H3/t16-,18-/m0/s1
• InChIKey: IAJZWWUDQMEFFH-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.006171
• LogD (pH = 7.4): 0.7286525
• Log P: 1.9356455
• 摩尔折射率: 92.5044 cm^3
• 极化性: 35.85803 Å^3
• 极化表面积: 61.52 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: 2
• Log P: 1.73
• LOG S: -1.97
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3