2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 663773
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(c2ncc(cc2)C)(CCN(CC(=O)NCC2OCCC2)CC1)O
• Canonical SMILES: O=C(CN1CCC(CC1)(O)c1ccc(cn1)C)NCC1CCCO1
• InChI: InChI=1S/C18H27N3O3/c1-14-4-5-16(19-11-14)18(23)6-8-21(9-7-18)13-17(22)20-12-15-3-2-10-24-15/h4-5,11,15,23H,2-3,6-10,12-13H2,1H3,(H,20,22)
• InChIKey: YUBXKDZKYQTBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.392088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0602455
• LogD (pH = 7.4): 0.075985976
• Log P: 0.15137596
• 摩尔折射率: 91.7851 cm^3
• 极化性: 35.88827 Å^3
• 极化表面积: 74.69 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: -0.84
• LOG S: -2.22
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5