2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 441432
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(CC(=O)N2CCC(CC2)CCn2nccc2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H24N4O2/c1-13-16(14(2)23-19-13)12-17(22)20-9-4-15(5-10-20)6-11-21-8-3-7-18-21/h3,7-8,15H,4-6,9-12H2,1-2H3
• InChIKey: RKVQBLZCVSNEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.011655
• LogD (pH = 7.4): 1.0118364
• Log P: 1.0118387
• 摩尔折射率: 100.0848 cm^3
• 极化性: 33.23397 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.47
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5