(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-ol

• ChemBase编号: 436722
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C17H28N4O3/c1-2-3-14-13(10-18-19-14)17(24)21-9-6-15(16(23)11-21)20-7-4-12(22)5-8-20/h10,12,15-16,22-23H,2-9,11H2,1H3,(H,18,19)/t15-,16-/m1/s1
• InChIKey: LJYCSCKJEPKZHI-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.458793
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4302688
• LogD (pH = 7.4): -1.6938924
• Log P: -0.49353203
• 摩尔折射率: 92.7091 cm^3
• 极化性: 35.18251 Å^3
• 极化表面积: 92.69 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: -0.74
• LOG S: -2.33
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4