2-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2-oxazinane

• ChemBase编号: 316081
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1OCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCCCO1
• InChI: InChI=1S/C14H23N5O2/c20-14(19-8-4-5-11-21-19)13-12-18(16-15-13)10-9-17-6-2-1-3-7-17/h12H,1-11H2
• InChIKey: FLIILRZXNPLBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2-oxazinane
• IUPAC传统名: 2-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1,2-oxazinane
• 别名: 2-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1,2-oxazinane

理论计算性质

JChem

• Log P: 1.1299838
• 摩尔折射率: 90.8705 cm^3
• 极化性: 30.090403 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8016993
• LogD (pH = 7.4): -0.06403645

Provided by Chembridge

• Log P: 0.95
• LOG S: -0.94
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0