3-hydroxy-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 444421
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)c2ncccc2O)CCC1
• Canonical SMILES: O=C(c1ncccc1O)NCC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H23N5O2/c1-12-19-9-14(21-12)11-22-7-3-4-13(10-22)8-20-17(24)16-15(23)5-2-6-18-16/h2,5-6,9,13,23H,3-4,7-8,10-11H2,1H3,(H,19,21)(H,20,24)
• InChIKey: HZIHMBJRVXMPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-2-carboxamide
• 别名: 3-hydroxy-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9476986
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0029509
• LogD (pH = 7.4): 0.28489298
• Log P: 0.22189595
• 摩尔折射率: 91.1413 cm^3
• 极化性: 34.75208 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.98
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5