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

• ChemBase编号: 764802
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(n(ccn1)C)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1nccn1C
• InChI: InChI=1S/C16H21N5O2/c1-20-9-7-18-15(20)11-21-8-4-13(14(22)10-21)19-16(23)12-2-5-17-6-3-12/h2-3,5-7,9,13-14,22H,4,8,10-11H2,1H3,(H,19,23)/t13-,14-/m1/s1
• InChIKey: PEYZAVRQIROEFP-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9150817
• LogD (pH = 7.4): -0.98746353
• Log P: -0.9307532
• 摩尔折射率: 86.2155 cm^3
• 极化性: 32.919678 Å^3
• 极化表面积: 83.28 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: -1.29
• LOG S: -1.71
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4