1-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}piperidine

• ChemBase编号: 444206
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(onc(c1)C)CN1CC(N2CCCCC2)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C14H23N3O/c1-12-9-14(18-15-12)11-16-8-5-13(10-16)17-6-3-2-4-7-17/h9,13H,2-8,10-11H2,1H3
• InChIKey: OEVZHGUQAQMVFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1813061
• LogD (pH = 7.4): -0.6073647
• Log P: 1.1477718
• 摩尔折射率: 73.2394 cm^3
• 极化性: 28.07838 Å^3
• 极化表面积: 32.51 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: 0.62
• LOG S: -0.54
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3