propyl N-{[(3S,4S)-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]methyl}carbamate

• ChemBase编号: 439131
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: C(=O)(N1C[C@H]([C@H](CNC(=O)OCCC)CC1)O)c1ncccc1O
• Canonical SMILES: CCCOC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1ncccc1O
• InChI: InChI=1S/C16H23N3O5/c1-2-8-24-16(23)18-9-11-5-7-19(10-13(11)21)15(22)14-12(20)4-3-6-17-14/h3-4,6,11,13,20-21H,2,5,7-10H2,1H3,(H,18,23)/t11-,13+/m0/s1
• InChIKey: GQIIWQATIWRIEX-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: propyl N-{[(3S,4S)-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]methyl}carbamate
• IUPAC传统名: propyl N-{[(3S,4S)-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]methyl}carbamate
• 别名: propyl ({(3S*,4S*)-3-hydroxy-1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-4-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 7.521198
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7376786
• LogD (pH = 7.4): 0.50434184
• Log P: 0.7417506
• 摩尔折射率: 86.1843 cm^3
• 极化性: 33.195328 Å^3
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.43
• LOG S: -2.03
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 6