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

• ChemBase编号: 674991
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-4-26-15(2)12-18(16(26)3)22(27)25-11-7-8-17(14-25)13-21-23-19-9-5-6-10-20(19)24-21/h5-6,9-10,12,17H,4,7-8,11,13-14H2,1-3H3,(H,23,24)
• InChIKey: CLTWOXZWGVJAIY-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]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-({1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0411947
• LogD (pH = 7.4): 3.2722757
• Log P: 3.2763093
• 摩尔折射率: 109.2788 cm^3
• 极化性: 42.24739 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.36
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4