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

• ChemBase编号: 759959
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(onc1CC1CCN(Cc2nc3c([nH]2)cccc3)CC1)C1CC1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H23N5O/c1-2-4-16-15(3-1)20-18(21-16)12-24-9-7-13(8-10-24)11-17-22-19(25-23-17)14-5-6-14/h1-4,13-14H,5-12H2,(H,20,21)
• InChIKey: ZNQWVVDMWRQYTP-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)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3027775
• LogD (pH = 7.4): 2.8257828
• Log P: 3.0632417
• 摩尔折射率: 96.2899 cm^3
• 极化性: 37.66949 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.67
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5