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

• ChemBase编号: 374348
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1noc(c1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H27N5O3/c1-11(17-12(2)20-22(4)13(17)3)19-18(25)16-9-15(26-21-16)10-23-7-5-14(24)6-8-23/h9,11,14,24H,5-8,10H2,1-4H3,(H,19,25)
• InChIKey: ISKZOKBLKCBJFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.233279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5089908
• LogD (pH = 7.4): -0.23487966
• Log P: -0.122744925
• 摩尔折射率: 110.9236 cm^3
• 极化性: 37.042477 Å^3
• 极化表面积: 96.42 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: -1.28
• LOG S: -2.05
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 5