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

• ChemBase编号: 547064
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2cn(c(c2)C#N)C)CC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5/c1-14-4-3-5-18-19(14)23-20(22-18)16-6-8-25(9-7-16)13-15-10-17(11-21)24(2)12-15/h3-5,10,12,16H,6-9,13H2,1-2H3,(H,22,23)
• InChIKey: ZKUDWLBQVHEAFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33919048
• LogD (pH = 7.4): 1.9557372
• Log P: 3.1867466
• 摩尔折射率: 100.0439 cm^3
• 极化性: 39.101646 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: 2.55
• LOG S: -3.07
• 极化表面积: 60.64 Å^2
• 可自由旋转的化学键: 3