2-hydroxy-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-5-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 662967
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)NC[C@H]2[C@H](O)CNCC2)cc(n2cccc2)ccc1O
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C17H21N3O3/c21-15-4-3-13(20-7-1-2-8-20)9-14(15)17(23)19-10-12-5-6-18-11-16(12)22/h1-4,7-9,12,16,18,21-22H,5-6,10-11H2,(H,19,23)/t12-,16+/m0/s1
• InChIKey: MYDLHGKCQAQACN-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-5-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-5-(pyrrol-1-yl)benzamide
• 别名: 2-hydroxy-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-5-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.0431795
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.7266914
• LogD (pH = 7.4): -0.5453939
• Log P: 0.71973795
• 摩尔折射率: 98.0035 cm^3
• 极化性: 34.21106 Å^3
• 极化表面积: 86.52 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: 4
• 质子供体: 4
• Log P: 1.27
• LOG S: -2.0
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 4