N-(2-hydroxypyridin-3-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 410936
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)Nc2c(nccc2)O)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1cccnc1O
• InChI: InChI=1S/C15H22N4O2/c1-11-5-2-3-8-19(11)12-9-18(10-12)15(21)17-13-6-4-7-16-14(13)20/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H,16,20)(H,17,21)
• InChIKey: WUDNKSJXBLHZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxypyridin-3-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(2-hydroxypyridin-3-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-(2-hydroxypyridin-3-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.435662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8513718
• LogD (pH = 7.4): 0.90679455
• Log P: 1.5718104
• 摩尔折射率: 81.8097 cm^3
• 极化性: 30.869804 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.85
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2