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

• ChemBase编号: 598452
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc(on1)CN1CC(OCc2cnccc2)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C26H32N4O2/c1-20-8-10-22(11-9-20)26(12-2-3-13-26)25-28-24(32-29-25)18-30-15-5-7-23(17-30)31-19-21-6-4-14-27-16-21/h4,6,8-11,14,16,23H,2-3,5,7,12-13,15,17-19H2,1H3
• InChIKey: NABNLOOHRAGDMD-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-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-({[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 极化性: 48.25828 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.90089
• LogD (pH = 7.4): 4.961344
• Log P: 5.015339
• 摩尔折射率: 136.6114 cm^3

Provided by Chembridge

• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.86