2-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-5-ethylpyridine

• ChemBase编号: 581001
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(onc1CC1CCN(Cc2ncc(cc2)CC)CC1)C1CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H26N4O/c1-2-14-3-6-17(20-12-14)13-23-9-7-15(8-10-23)11-18-21-19(24-22-18)16-4-5-16/h3,6,12,15-16H,2,4-5,7-11,13H2,1H3
• InChIKey: VBHLQELQPNZIKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4461192
• LogD (pH = 7.4): 3.075417
• Log P: 3.415761
• 摩尔折射率: 95.0155 cm^3
• 极化性: 36.059925 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: 1.55
• LOG S: -0.6
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6