1,5-dimethyl-4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 724389
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2c(n(c(c2)C#N)C)C)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H25N5/c1-14-6-4-8-19-20(14)24-21(23-19)16-7-5-9-26(12-16)13-17-10-18(11-22)25(3)15(17)2/h4,6,8,10,16H,5,7,9,12-13H2,1-3H3,(H,23,24)
• InChIKey: HBRSLYGYXGOYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.76003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.022464378
• LogD (pH = 7.4): 1.9127979
• Log P: 3.5422153
• 摩尔折射率: 105.0396 cm^3
• 极化性: 40.866993 Å^3
• 极化表面积: 60.64 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.65
• 极化表面积: 60.64 Å^2
• 可自由旋转的化学键: 3