N-[(3R,4R)-3-hydroxy-1-(isoquinoline-3-carbonyl)piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 681768
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19-13-25(10-7-17(19)24-20(27)14-5-8-22-9-6-14)21(28)18-11-15-3-1-2-4-16(15)12-23-18/h1-6,8-9,11-12,17,19,26H,7,10,13H2,(H,24,27)/t17-,19-/m1/s1
• InChIKey: RMWZPWIYCFFYET-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(isoquinoline-3-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(isoquinoline-3-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(isoquinolin-3-ylcarbonyl)piperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40202007
• LogD (pH = 7.4): 0.40508524
• Log P: 0.40512463
• 摩尔折射率: 103.2874 cm^3
• 极化性: 40.40319 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.88
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3