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

• ChemBase编号: 849210
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(CN1CCCCC1)(C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NC(CN1CCCCC1)(C)C
• InChI: InChI=1S/C19H32N4O3/c1-19(2,14-23-8-4-3-5-9-23)20-18(25)17-12-16(26-21-17)13-22-10-6-15(24)7-11-22/h12,15,24H,3-11,13-14H2,1-2H3,(H,20,25)
• InChIKey: ZVUYOEIGTTUIEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.454123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7107666
• LogD (pH = 7.4): -0.7040615
• Log P: 0.54357773
• 摩尔折射率: 102.4657 cm^3
• 极化性: 39.01044 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6