2-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 819155
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-4-25-14(2)12-17(15(25)3)21(26)24-11-7-8-16(13-24)20-22-18-9-5-6-10-19(18)23-20/h5-6,9-10,12,16H,4,7-8,11,13H2,1-3H3,(H,22,23)
• InChIKey: ZOYCCOVAZAHLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9670832
• LogD (pH = 7.4): 3.1624146
• Log P: 3.1656616
• 摩尔折射率: 104.6267 cm^3
• 极化性: 40.402275 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.08
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3