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

• ChemBase编号: 828722
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc(on1)CN1CCC(CC1)OCc1cnccc1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C26H32N4O2/c1-20-6-8-22(9-7-20)26(12-2-3-13-26)25-28-24(32-29-25)18-30-15-10-23(11-16-30)31-19-21-5-4-14-27-17-21/h4-9,14,17,23H,2-3,10-13,15-16,18-19H2,1H3
• InChIKey: SSGJKZXSKHETAJ-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-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-({[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3173015
• LogD (pH = 7.4): 4.5302324
• Log P: 4.6128507
• 摩尔折射率: 136.8322 cm^3
• 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.83
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7