N-(2-{[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 423464
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2nc3c(cc(NC(=O)C)cc3)cc2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C22H30N4O3/c1-15(27)23-17-4-5-20-16(12-17)2-3-18(24-20)13-25-9-8-21(22(29)14-25)26-10-6-19(28)7-11-26/h2-5,12,19,21-22,28-29H,6-11,13-14H2,1H3,(H,23,27)/t21-,22-/m1/s1
• InChIKey: UQTVKVFKLKEATJ-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[(3'R*,4'R*)-3',4-dihydroxy-1,4'-bipiperidin-1'-yl]methyl}-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.939002
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.646199
• LogD (pH = 7.4): -1.8107827
• Log P: 0.046050534
• 摩尔折射率: 113.1353 cm^3
• 极化性: 44.90987 Å^3
• 极化表面积: 88.93 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: 6
• 质子供体: 3
• Log P: 0.21
• LOG S: -2.17
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4