1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 631851
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(noc(c1)C)C1N(C(=O)CN2C(=O)CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CN1CCCCC1=O
• InChI: InChI=1S/C16H23N3O3/c1-12-10-13(17-22-12)14-6-2-5-9-19(14)16(21)11-18-8-4-3-7-15(18)20/h10,14H,2-9,11H2,1H3
• InChIKey: BBYOLDAQUYJZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 19.38153
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63940126
• LogD (pH = 7.4): 0.6394024
• Log P: 0.6394024
• 摩尔折射率: 82.0252 cm^3
• 极化性: 31.184013 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.08
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3