4-{2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetamido}benzamide

• ChemBase编号: 507317
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: C(=O)(Nc1ccc(C(=O)N)cc1)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)CC(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C15H21N3O4/c16-14(21)11-1-3-12(4-2-11)17-13(20)9-18-7-5-15(22,10-19)6-8-18/h1-4,19,22H,5-10H2,(H2,16,21)(H,17,20)
• InChIKey: QLZKEAZNDBOJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetamido}benzamide
• IUPAC传统名: 4-{2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetamido}benzamide
• 别名: 4-({[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.916191
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4794865
• LogD (pH = 7.4): -1.5401648
• Log P: -1.4951787
• 摩尔折射率: 83.3346 cm^3
• 极化性: 31.179861 Å^3
• 极化表面积: 115.89 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: 4
• Log P: -0.96
• LOG S: -1.93
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 5