1-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-phenylpiperidine

• ChemBase编号: 828080
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(C2(CCN(CC2)C)c2ccccc2)onc1C1COCC1
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C18H23N3O2/c1-21-10-8-18(9-11-21,15-5-3-2-4-6-15)17-19-16(20-23-17)14-7-12-22-13-14/h2-6,14H,7-13H2,1H3
• InChIKey: OAFGATMBQXOECR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.011441241
• LogD (pH = 7.4): 1.7802634
• Log P: 2.714839
• 摩尔折射率: 100.5516 cm^3
• 极化性: 34.04371 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: 1.49
• LOG S: -1.75
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3