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

• ChemBase编号: 471196
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)CC(N1CCCCC1)(C)C
• Canonical SMILES: CC(N1CCCCC1)(CN1CC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H28N4/c1-19(2,23-10-6-3-7-11-23)14-22-12-15(13-22)18-20-16-8-4-5-9-17(16)21-18/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H,20,21)
• InChIKey: RBGNWJKMSIPELK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.15696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0572022
• LogD (pH = 7.4): 0.24198371
• Log P: 2.8580346
• 摩尔折射率: 94.8436 cm^3
• 极化性: 38.32494 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.39
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4