N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 769224
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)Cc2ccncc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C18H20N4O3/c23-16-12-22(17(24)11-13-1-6-19-7-2-13)10-5-15(16)21-18(25)14-3-8-20-9-4-14/h1-4,6-9,15-16,23H,5,10-12H2,(H,21,25)/t15-,16-/m1/s1
• InChIKey: RRVIVIURRWBLJX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(pyridin-4-ylacetyl)piperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1064453
• LogD (pH = 7.4): -0.9917604
• Log P: -0.9900371
• 摩尔折射率: 91.2606 cm^3
• 极化性: 34.978786 Å^3
• 极化表面积: 95.42 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: 2
• Log P: -1.28
• LOG S: -0.6
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4