5-[(4-hydroxypiperidin-1-yl)methyl]-N-(quinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 758085
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1nc2c(cc1)cccc2
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H22N4O3/c25-16-7-9-24(10-8-16)13-17-11-19(23-27-17)20(26)21-12-15-6-5-14-3-1-2-4-18(14)22-15/h1-6,11,16,25H,7-10,12-13H2,(H,21,26)
• InChIKey: MVTCFVRHTZPFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(quinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(quinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(quinolin-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.083715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44792584
• LogD (pH = 7.4): 0.82883334
• Log P: 0.94101506
• 摩尔折射率: 101.2593 cm^3
• 极化性: 39.661724 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.64
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5