(3S,4R)-4-(hydroxymethyl)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-3-ol

• ChemBase编号: 651917
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H21N3O4/c1-24-13-4-2-11(3-5-13)14-8-15(19-18-14)17(23)20-7-6-12(10-21)16(22)9-20/h2-5,8,12,16,21-22H,6-7,9-10H2,1H3,(H,18,19)/t12-,16-/m1/s1
• InChIKey: LHEFIMRBPRIZOD-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 9.428619
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.116069816
• LogD (pH = 7.4): 0.1121933
• Log P: 0.11614124
• 摩尔折射率: 89.5271 cm^3
• 极化性: 35.009567 Å^3
• 极化表面积: 98.68 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: 5
• 质子供体: 3
• Log P: -1.33
• LOG S: -1.79
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 4