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

• ChemBase编号: 840521
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(noc1CCn1cnc2c1cccc2)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C18H23N5O/c1-22-9-6-14(7-10-22)12-17-20-18(24-21-17)8-11-23-13-19-15-4-2-3-5-16(15)23/h2-5,13-14H,6-12H2,1H3
• InChIKey: USVGINNZADCWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-1,3-benzodiazole
• 别名: 1-(2-{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): -0.95316774
• LogD (pH = 7.4): 1.0606489
• Log P: 2.5365455
• 摩尔折射率: 94.0461 cm^3
• 极化性: 36.47806 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.17
• LOG S: -2.42
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5