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

• ChemBase编号: 334814
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nnc(o1)CN1CC(CCc2c(C)cccc2)CCC1)c1cnccc1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C22H26N4O/c1-17-6-2-3-8-19(17)11-10-18-7-5-13-26(15-18)16-21-24-25-22(27-21)20-9-4-12-23-14-20/h2-4,6,8-9,12,14,18H,5,7,10-11,13,15-16H2,1H3
• InChIKey: QQQPYMGRHZKWEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0372497
• LogD (pH = 7.4): 2.8065908
• Log P: 3.5280483
• 摩尔折射率: 118.7498 cm^3
• 极化性: 41.648373 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.97
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6