1-[(2,2-dimethyloxan-4-yl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 619414
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1c(noc1)C1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C15H25N3O2/c1-15(2)9-12(5-8-19-15)10-18-6-3-13(4-7-18)14-16-11-20-17-14/h11-13H,3-10H2,1-2H3
• InChIKey: BDTOGBROYKTZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8184962
• LogD (pH = 7.4): -0.32322758
• Log P: 1.6079081
• 摩尔折射率: 79.3753 cm^3
• 极化性: 30.070827 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.58
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3