2,2,6,6-tetramethyl-4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 763065
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1c(noc1CC1CC(NC(C1)(C)C)(C)C)C1COCC1
• Canonical SMILES: CC1(C)CC(Cc2onc(n2)C2COCC2)CC(N1)(C)C
• InChI: InChI=1S/C16H27N3O2/c1-15(2)8-11(9-16(3,4)19-15)7-13-17-14(18-21-13)12-5-6-20-10-12/h11-12,19H,5-10H2,1-4H3
• InChIKey: LUWIIYKJSHKPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,6,6-tetramethyl-4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2,2,6,6-tetramethyl-4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 2,2,6,6-tetramethyl-4-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4806769
• LogD (pH = 7.4): -1.1553308
• Log P: 1.8822005
• 摩尔折射率: 82.8556 cm^3
• 极化性: 31.830122 Å^3
• 极化表面积: 60.18 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: 1
• Log P: 2.09
• LOG S: -2.12
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 3