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

• ChemBase编号: 397502
• 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(Cc2cn(c(c2)C#N)CC)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H25N5/c1-3-26-13-16(10-18(26)11-22)12-25-9-5-7-17(14-25)21-23-19-8-4-6-15(2)20(19)24-21/h4,6,8,10,13,17H,3,5,7,9,12,14H2,1-2H3,(H,23,24)
• InChIKey: JANOFNNPHMXEAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31276014
• LogD (pH = 7.4): 2.3557034
• Log P: 3.699462
• 摩尔折射率: 104.6385 cm^3
• 极化性: 40.947212 Å^3
• 极化表面积: 60.64 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.71
• 极化表面积: 60.64 Å^2
• 可自由旋转的化学键: 4