ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 391446
• 分子式: C26H35N5
• 平均质量: 417.5896
• 单一同位素质量: 417.28924615
• SMILES: n1(c(CN(CC2CCN(CCc3c(C)cccc3)CC2)CC)ccc1)c1ncccn1
• Canonical SMILES: CCN(Cc1cccn1c1ncccn1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H35N5/c1-3-29(21-25-10-6-16-31(25)26-27-14-7-15-28-26)20-23-11-17-30(18-12-23)19-13-24-9-5-4-8-22(24)2/h4-10,14-16,23H,3,11-13,17-21H2,1-2H3
• InChIKey: SWPSUROHPMWXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7248524
• LogD (pH = 7.4): 0.87772655
• Log P: 4.9222083
• 摩尔折射率: 140.2674 cm^3
• 极化性: 49.76485 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -2.99
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8