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

• ChemBase编号: 524361
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C17H22N4O3/c1-20(11-13-3-2-6-18-10-13)17(23)16-9-15(24-19-16)12-21-7-4-14(22)5-8-21/h2-3,6,9-10,14,22H,4-5,7-8,11-12H2,1H3
• InChIKey: HKKBZOULJSKXKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7479345
• LogD (pH = 7.4): -0.4050548
• Log P: -0.29210785
• 摩尔折射率: 90.6 cm^3
• 极化性: 34.02947 Å^3
• 极化表面积: 82.7 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: 1
• Log P: -2.73
• LOG S: 0.48
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5