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

• ChemBase编号: 357181
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(onc1CCc1ccccc1)CN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-27-20-11-7-10-19(16-20)21-12-5-6-15-26(21)17-23-24-22(25-28-23)14-13-18-8-3-2-4-9-18/h2-4,7-11,16,21H,5-6,12-15,17H2,1H3
• InChIKey: CDBRJLGCLCRBPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7289555
• LogD (pH = 7.4): 4.9254384
• Log P: 5.0161395
• 摩尔折射率: 111.3791 cm^3
• 极化性: 42.513226 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.9
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6