1-ethyl-4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 649125
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(cn(c(c1)C#N)CC)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: N#Cc1cc(cn1CC)CN(C1CCN(CC1)C)Cc1cccnc1
• InChI: InChI=1S/C20H27N5/c1-3-24-15-18(11-20(24)12-21)16-25(14-17-5-4-8-22-13-17)19-6-9-23(2)10-7-19/h4-5,8,11,13,15,19H,3,6-7,9-10,14,16H2,1-2H3
• InChIKey: GQLGFPMXWNYUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[(1-methyl-4-piperidinyl)(3-pyridinylmethyl)amino]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5672987
• LogD (pH = 7.4): -0.0070441943
• Log P: 1.8847148
• 摩尔折射率: 102.5107 cm^3
• 极化性: 39.2342 Å^3
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.35
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 6