4-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 866237
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cn(c(c2)C#N)CC)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N5/c1-2-26-15-17(10-18(26)12-22)14-25-9-5-6-16(13-25)11-21-23-19-7-3-4-8-20(19)24-21/h3-4,7-8,10,15-16H,2,5-6,9,11,13-14H2,1H3,(H,23,24)
• InChIKey: SNHKKADMNROIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.517538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3166539
• LogD (pH = 7.4): 1.8133047
• Log P: 3.2966883
• 摩尔折射率: 104.2494 cm^3
• 极化性: 41.02785 Å^3
• 极化表面积: 60.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.46
• 极化表面积: 60.64 Å^2
• 可自由旋转的化学键: 5