N-[(3R,4R)-1-(6,8-dimethylquinolin-4-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 587177
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(N3C[C@H]([C@H](NC(=O)c4ncccc4)CC3)O)ccnc1c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(ccn2)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-14-11-15(2)21-16(12-14)19(6-9-24-21)26-10-7-17(20(27)13-26)25-22(28)18-5-3-4-8-23-18/h3-6,8-9,11-12,17,20,27H,7,10,13H2,1-2H3,(H,25,28)/t17-,20-/m1/s1
• InChIKey: JSWQOBBPBWBVPN-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(6,8-dimethylquinolin-4-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(6,8-dimethylquinolin-4-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(6,8-dimethylquinolin-4-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.067869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3047233
• LogD (pH = 7.4): 1.8871299
• Log P: 2.6278691
• 摩尔折射率: 108.5546 cm^3
• 极化性: 42.23711 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.52
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3