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

• ChemBase编号: 551252
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(nc(on1)CN1CCC(CC1)OCCOC)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COCCOC1CCN(CC1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H33N3O3/c1-18-5-7-19(8-6-18)23(11-3-4-12-23)22-24-21(29-25-22)17-26-13-9-20(10-14-26)28-16-15-27-2/h5-8,20H,3-4,9-17H2,1-2H3
• InChIKey: TYQGCNMRHGZCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethoxy)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 4-(2-methoxyethoxy)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: 4-(2-methoxyethoxy)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7430933
• LogD (pH = 7.4): 3.916561
• Log P: 4.0017114
• 摩尔折射率: 125.42 cm^3
• 极化性: 43.94484 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.77
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7