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

• ChemBase编号: 707766
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc(on1)CN1CCC(CC1)(c1ncccc1)O)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C25H30N4O2/c1-19-7-9-20(10-8-19)24(11-3-4-12-24)23-27-22(31-28-23)18-29-16-13-25(30,14-17-29)21-6-2-5-15-26-21/h2,5-10,15,30H,3-4,11-14,16-18H2,1H3
• InChIKey: GDIXADGJPNVKHZ-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)-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(2-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.367411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.263898
• LogD (pH = 7.4): 4.1892924
• Log P: 4.232241
• 摩尔折射率: 131.5986 cm^3
• 极化性: 46.34379 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.58
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5