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

• ChemBase编号: 566320
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C19H27N5/c1-15-16(12-18(13-20)23(15)3)14-24-10-5-4-6-17(24)7-8-19-21-9-11-22(19)2/h9,11-12,17H,4-8,10,14H2,1-3H3
• InChIKey: AQSVCQMTTAXKES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4729642
• LogD (pH = 7.4): 0.70598614
• Log P: 2.532514
• 摩尔折射率: 98.0627 cm^3
• 极化性: 37.014843 Å^3
• 极化表面积: 49.78 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: 0
• Log P: 1.67
• LOG S: -2.26
• 极化表面积: 49.78 Å^2
• 可自由旋转的化学键: 5