1-(2,2-dimethyloxane-4-carbonyl)-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 512100
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)11-16-13-23(21-20-16)17-5-8-22(9-6-17)18(24)15-7-10-25-19(3,4)12-15/h13-15,17H,5-12H2,1-4H3
• InChIKey: XLOJSETZAZBVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxane-4-carbonyl)-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(2,2-dimethyloxane-4-carbonyl)-4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-(4-isobutyl-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.955575
• LogD (pH = 7.4): 1.9555817
• Log P: 1.9555818
• 摩尔折射率: 109.2164 cm^3
• 极化性: 37.941853 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.19
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4