1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 720620
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1cnn(c1)CCN1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H29N5O/c1-16(2)11-15(3-10-22-16)12-20-6-4-19(5-7-20)8-9-21-14-17-13-18-21/h13-15H,3-12H2,1-2H3
• InChIKey: DSBMXJWXZKJDMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5598702
• LogD (pH = 7.4): -1.0277294
• Log P: 0.69928885
• 摩尔折射率: 100.5552 cm^3
• 极化性: 34.244076 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -0.51
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5