N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(propan-2-yloxy)acetamide

• ChemBase编号: 833082
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(c2c(CNC(=O)COC(C)C)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)COC(C)C
• InChI: InChI=1S/C16H25N3O3/c1-12(2)22-11-15(21)18-9-13-5-3-7-17-16(13)19-8-4-6-14(20)10-19/h3,5,7,12,14,20H,4,6,8-11H2,1-2H3,(H,18,21)
• InChIKey: NJECGSUAYSOYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(propan-2-yloxy)acetamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-isopropoxyacetamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-isopropoxyacetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.39
• 极化表面积: 74.69 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.042173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09758187
• LogD (pH = 7.4): 0.7543923
• Log P: 0.7774138
• 摩尔折射率: 85.6847 cm^3
• 极化性: 32.633015 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6