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

• ChemBase编号: 325025
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(Cc2nc(no2)Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-2-6-16(7-3-1)14-20-25-21(28-26-20)15-27-12-10-17(11-13-27)22-23-18-8-4-5-9-19(18)24-22/h1-9,17H,10-15H2,(H,23,24)
• InChIKey: HXRBRORZYYYWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.38509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7488747
• LogD (pH = 7.4): 3.7393832
• Log P: 3.9626534
• 摩尔折射率: 109.0375 cm^3
• 极化性: 42.47743 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: 2.96
• LOG S: -4.79
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5