(3S,4R)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 390995
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C18H25N3O2/c1-13-8-14(2)16(17(9-13)21-6-3-5-19-21)10-20-7-4-15(12-22)18(23)11-20/h3,5-6,8-9,15,18,22-23H,4,7,10-12H2,1-2H3/t15-,18-/m1/s1
• InChIKey: AXKTWLSVHHTHRN-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2808646
• LogD (pH = 7.4): 0.41189343
• Log P: 1.7726173
• 摩尔折射率: 92.8498 cm^3
• 极化性: 35.860046 Å^3
• 极化表面积: 61.52 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -1.65
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4