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

• ChemBase编号: 558812
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(cnc2c1cccc2)C(c1nc(no1)CC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C18H23N5O/c1-13(23-12-19-15-5-3-4-6-16(15)23)18-20-17(21-24-18)11-14-7-9-22(2)10-8-14/h3-6,12-14H,7-11H2,1-2H3
• InChIKey: UNTAHJMUDLJQFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57786185
• LogD (pH = 7.4): 1.3989912
• Log P: 2.870261
• 摩尔折射率: 93.8406 cm^3
• 极化性: 36.556717 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.57
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4