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

• ChemBase编号: 313707
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C18H30N4O3/c1-13(2)22-8-3-14(11-22)10-19-18(24)17-9-16(25-20-17)12-21-6-4-15(23)5-7-21/h9,13-15,23H,3-8,10-12H2,1-2H3,(H,19,24)
• InChIKey: UAMQMQDECZENNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(1-isopropylpyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(1-isopropylpyrrolidin-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.21335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.913282
• LogD (pH = 7.4): -2.3126986
• Log P: -0.1648067
• 摩尔折射率: 97.9843 cm^3
• 极化性: 37.17459 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: -1.28
• LOG S: -1.97
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6