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

• ChemBase编号: 501416
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(nc(on1)CN1CCC(Oc2c(OC)cccc2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C27H33N3O3/c1-20-9-11-21(12-10-20)27(15-5-6-16-27)26-28-25(33-29-26)19-30-17-13-22(14-18-30)32-24-8-4-3-7-23(24)31-2/h3-4,7-12,22H,5-6,13-19H2,1-2H3
• InChIKey: TVYQJRXHUUKVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: 4-(2-methoxyphenoxy)-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): 4.721523
• LogD (pH = 7.4): 5.6039853
• Log P: 5.642402
• 摩尔折射率: 140.3484 cm^3
• 极化性: 49.82405 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.42
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6