2-methyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 328982
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H24N4O/c1-12-5-3-4-8-22(12)15-10-21(11-15)18(23)14-6-7-16-17(9-14)20-13(2)19-16/h6-7,9,12,15H,3-5,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: FCIIYTBAYRBVDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.202629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65721947
• LogD (pH = 7.4): 1.3108257
• Log P: 1.854389
• 摩尔折射率: 90.5621 cm^3
• 极化性: 35.891113 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.44
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2