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

• ChemBase编号: 839165
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(c2ncon2)CC1
• Canonical SMILES: Cn1c(CN2CCC(CC2)c2nocn2)nc2c1cccc2
• InChI: InChI=1S/C16H19N5O/c1-20-14-5-3-2-4-13(14)18-15(20)10-21-8-6-12(7-9-21)16-17-11-22-19-16/h2-5,11-12H,6-10H2,1H3
• InChIKey: JOOCCTYEQCCOKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6144828
• LogD (pH = 7.4): 1.999137
• Log P: 2.1542566
• 摩尔折射率: 84.7716 cm^3
• 极化性: 32.8705 Å^3
• 极化表面积: 59.98 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: 2.02
• LOG S: -2.09
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3