2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 507313
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc2c(n1C)cccc2)C1CN(C(=O)Cc2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c(n1C)cccc2)Cc1nonc1C
• InChI: InChI=1S/C18H21N5O2/c1-12-15(21-25-20-12)10-17(24)23-9-5-6-13(11-23)18-19-14-7-3-4-8-16(14)22(18)2/h3-4,7-8,13H,5-6,9-11H2,1-2H3
• InChIKey: MKWYDFQEVCRSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[3-(1-methyl-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-methyl-2-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2638321
• LogD (pH = 7.4): 1.4137514
• Log P: 1.416078
• 摩尔折射率: 93.4614 cm^3
• 极化性: 36.24567 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.15
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3