(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 657970
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C21H30N4O3/c1-28-21-5-3-2-4-19(21)25-14-16(12-22-25)13-23-9-8-18(20(27)15-23)24-10-6-17(26)7-11-24/h2-5,12,14,17-18,20,26-27H,6-11,13,15H2,1H3/t18-,20-/m1/s1
• InChIKey: HPRKRKWIOWWWFX-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3853836
• LogD (pH = 7.4): -1.3715653
• Log P: 0.49736086
• 摩尔折射率: 109.6981 cm^3
• 极化性: 43.014534 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.12
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4