(3R,4R)-4-(hydroxymethyl)-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 513923
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(ncc(c1)CN1C[C@@H]([C@H](CC1)CO)O)c1cc(ccc1)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C17H23N3O2/c1-13-3-2-4-16(7-13)20-10-14(8-18-20)9-19-6-5-15(12-21)17(22)11-19/h2-4,7-8,10,15,17,21-22H,5-6,9,11-12H2,1H3/t15-,17+/m1/s1
• InChIKey: GHNHKTLHZJDIIE-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97350544
• LogD (pH = 7.4): 0.7462275
• Log P: 1.2591959
• 摩尔折射率: 87.8086 cm^3
• 极化性: 34.094013 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: 0.9
• LOG S: -1.16
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4