N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 671468
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(C(=O)NCC2CCN(C(=O)C3CC3)CC2)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)NCC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C15H21N3O3/c1-10-13(9-17-21-10)14(19)16-8-11-4-6-18(7-5-11)15(20)12-2-3-12/h9,11-12H,2-8H2,1H3,(H,16,19)
• InChIKey: GKVWEOZHXYQUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-{[1-(cyclopropylcarbonyl)-4-piperidinyl]methyl}-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.244722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10576554
• LogD (pH = 7.4): 0.105765775
• Log P: 0.10576633
• 摩尔折射率: 78.5643 cm^3
• 极化性: 29.155716 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.96
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4