(3R,4S)-3,4-dimethyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 484601
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)cc(n[nH]1)c1ncccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C16H20N4O2/c1-11-10-20(8-6-16(11,2)22)15(21)14-9-13(18-19-14)12-5-3-4-7-17-12/h3-5,7,9,11,22H,6,8,10H2,1-2H3,(H,18,19)/t11-,16+/m1/s1
• InChIKey: RQBWQQSPRQLUFB-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.82907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7744193
• LogD (pH = 7.4): 0.7591553
• Log P: 0.77463675
• 摩尔折射率: 83.5089 cm^3
• 极化性: 32.816967 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.26
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2