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

• ChemBase编号: 504403
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C17H28N4O3/c1-20-8-2-3-13(20)4-7-18-17(23)16-11-15(24-19-16)12-21-9-5-14(22)6-10-21/h11,13-14,22H,2-10,12H2,1H3,(H,18,23)
• InChIKey: FFGLKXMJDIASKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.216261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1431403
• LogD (pH = 7.4): -2.3787966
• Log P: -0.47841582
• 摩尔折射率: 93.3433 cm^3
• 极化性: 35.339718 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: -1.79
• LOG S: -1.44
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6