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

• ChemBase编号: 744253
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)C(=O)CC(C)C)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: CC(CC(=O)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1)C
• InChI: InChI=1S/C17H23N3O4/c1-11(2)9-14(21)17(24)20-8-5-13(15(22)10-20)19-16(23)12-3-6-18-7-4-12/h3-4,6-7,11,13,15,22H,5,8-10H2,1-2H3,(H,19,23)/t13-,15-/m1/s1
• InChIKey: RZCNTRRBLWKHMN-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1115543
• LogD (pH = 7.4): 0.11459968
• Log P: 0.114638805
• 摩尔折射率: 87.8181 cm^3
• 极化性: 33.75561 Å^3
• 极化表面积: 99.6 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: 2
• Log P: -1.2
• LOG S: -1.92
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5