(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

• ChemBase编号: 727328
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(c(nn(c1)CCC)C)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: CCCn1nc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)C
• InChI: InChI=1S/C18H32N4O2/c1-3-7-22-12-15(14(2)19-22)11-20-8-6-17(18(24)13-20)21-9-4-16(23)5-10-21/h12,16-18,23-24H,3-11,13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: UWBPIITXHSANGK-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.019902
• LogD (pH = 7.4): -1.8791419
• Log P: 0.007774198
• 摩尔折射率: 107.6407 cm^3
• 极化性: 37.4312 Å^3
• 极化表面积: 64.76 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: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -1.7
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 3