2-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 489277
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cn(cc2)C(C)(C)C)CCC1
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H28N4O/c1-15-7-5-9-18-19(15)24-20(23-18)16-8-6-11-25(13-16)21(27)17-10-12-26(14-17)22(2,3)4/h5,7,9-10,12,14,16H,6,8,11,13H2,1-4H3,(H,23,24)
• InChIKey: HVDVIKXAFNAXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6353824
• LogD (pH = 7.4): 3.9703062
• Log P: 3.977112
• 摩尔折射率: 108.4255 cm^3
• 极化性: 42.326324 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: 2.95
• LOG S: -4.38
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3