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

• ChemBase编号: 423520
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(on1)CN1CC(O)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O2/c1-15-6-8-16(9-7-15)20(10-2-3-11-20)19-21-18(25-22-19)14-23-12-4-5-17(24)13-23/h6-9,17,24H,2-5,10-14H2,1H3
• InChIKey: NPEPNTAQKWRPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-ol
• IUPAC传统名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-ol
• 别名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.916478
• LogD (pH = 7.4): 3.8996968
• Log P: 3.950386
• 摩尔折射率: 109.4045 cm^3
• 极化性: 37.652832 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.81
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4