1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 684346
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)noc(c1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1noc(c1)C1CC1
• InChI: InChI=1S/C17H22N4O2/c22-17(15-12-16(23-19-15)13-5-6-13)21-10-2-1-4-14(21)7-11-20-9-3-8-18-20/h3,8-9,12-14H,1-2,4-7,10-11H2
• InChIKey: ZROZHDMRZIKECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-2-[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): 1.8445023
• LogD (pH = 7.4): 1.8446368
• Log P: 1.8446385
• 摩尔折射率: 98.0129 cm^3
• 极化性: 32.470814 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: 0.55
• LOG S: -1.96
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5