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

• ChemBase编号: 553979
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(nc(on1)CN1CC(CO)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H29N3O2/c1-16-6-8-18(9-7-16)21(10-2-3-11-21)20-22-19(26-23-20)14-24-12-4-5-17(13-24)15-25/h6-9,17,25H,2-5,10-15H2,1H3
• InChIKey: JOWFSSKBNYDFEM-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-yl]methanol
• IUPAC传统名: [1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methanol
• 别名: [1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.431444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6737018
• LogD (pH = 7.4): 3.917999
• Log P: 4.0215
• 摩尔折射率: 114.3445 cm^3
• 极化性: 39.493805 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.09
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5