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

• ChemBase编号: 761576
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1c(onc1CC1CCN(CC1)C)C1OCCCC1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCCCO1
• InChI: InChI=1S/C14H23N3O2/c1-17-7-5-11(6-8-17)10-13-15-14(19-16-13)12-4-2-3-9-18-12/h11-12H,2-10H2,1H3
• InChIKey: RVWSOEYBUCORDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(oxan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-methyl-4-{[5-(oxan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• 别名: 1-methyl-4-{[5-(tetrahydro-2H-pyran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2971456
• LogD (pH = 7.4): 0.4131593
• Log P: 1.869788
• 摩尔折射率: 74.3813 cm^3
• 极化性: 28.231913 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: 0.88
• LOG S: -0.88
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3