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

• ChemBase编号: 392023
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(nc(on1)CN1C(CCOC)CCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H33N3O2/c1-18-8-10-19(11-9-18)23(13-4-5-14-23)22-24-21(28-25-22)17-26-15-6-3-7-20(26)12-16-27-2/h8-11,20H,3-7,12-17H2,1-2H3
• InChIKey: ITEZBGYXKNDSDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 2-(2-methoxyethyl)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: 2-(2-methoxyethyl)-1-({3-[1-(4-methylphenyl)cyclopentyl]-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): 3.0940895
• LogD (pH = 7.4): 4.7026353
• Log P: 5.01656
• 摩尔折射率: 123.6221 cm^3
• 极化性: 43.25008 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: 4.62
• LOG S: -3.89
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6