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

• ChemBase编号: 544109
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1c(onc1CCc1ccccc1)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-19-9-12-22(13-10-19)28-18-21-8-5-15-27(16-21)17-24-25-23(26-29-24)14-11-20-6-3-2-4-7-20/h2-4,6-7,9-10,12-13,21H,5,8,11,14-18H2,1H3
• InChIKey: APMCLBPOMLXIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxymethyl)-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(4-methylphenoxymethyl)-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 3-[(4-methylphenoxy)methyl]-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): 3.7753084
• LogD (pH = 7.4): 5.104397
• Log P: 5.2357078
• 摩尔折射率: 116.2357 cm^3
• 极化性: 44.283195 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.22
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8