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

• ChemBase编号: 510124
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(nc(on1)CN1C(CCCO)CCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H33N3O2/c1-18-9-11-19(12-10-18)23(13-3-4-14-23)22-24-21(28-25-22)17-26-15-5-2-7-20(26)8-6-16-27/h9-12,20,27H,2-8,13-17H2,1H3
• InChIKey: SQYKBURVPVCAHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.158244
• LogD (pH = 7.4): 4.6830096
• Log P: 4.9192243
• 摩尔折射率: 123.5155 cm^3
• 极化性: 43.17715 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.35
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7