(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-ol

• ChemBase编号: 554976
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1c(cc([nH]1)CC(C)C)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)C
• InChI: InChI=1S/C18H32N4O2/c1-13(2)9-14-10-15(20-19-14)11-21-6-5-17(18(24)12-21)22-7-3-16(23)4-8-22/h10,13,16-18,23-24H,3-9,11-12H2,1-2H3,(H,19,20)/t17-,18-/m1/s1
• InChIKey: PTUGEEGINKVWSH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 13.956226
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0648966
• LogD (pH = 7.4): -1.4184023
• Log P: 0.408541
• 摩尔折射率: 96.8617 cm^3
• 极化性: 37.51311 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 3
• Log P: 0.5
• LOG S: -1.66
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4