N-[(3R,4R)-3-hydroxy-1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 379890
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(c2nnc(cc2)C)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ccc(nn1)C
• InChI: InChI=1S/C16H19N5O2/c1-11-5-6-15(20-19-11)21-9-7-12(14(22)10-21)18-16(23)13-4-2-3-8-17-13/h2-6,8,12,14,22H,7,9-10H2,1H3,(H,18,23)/t12-,14-/m1/s1
• InChIKey: MVDXNGMUPKSDIE-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.060377736
• LogD (pH = 7.4): -0.028662745
• Log P: -0.02824295
• 摩尔折射率: 87.1623 cm^3
• 极化性: 32.11534 Å^3
• 极化表面积: 91.24 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: -1.03
• LOG S: -1.92
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3