ethyl({[2-(2-methylphenyl)pyrimidin-5-yl]methyl}){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 647536
• 分子式: C26H39N5
• 平均质量: 421.62136
• 单一同位素质量: 421.32054627
• SMILES: c1(ncc(cn1)CN(CC1CCN(C2CCN(CC2)C)CC1)CC)c1c(C)cccc1
• Canonical SMILES: CCN(Cc1cnc(nc1)c1ccccc1C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C26H39N5/c1-4-30(19-22-9-15-31(16-10-22)24-11-13-29(3)14-12-24)20-23-17-27-26(28-18-23)25-8-6-5-7-21(25)2/h5-8,17-18,22,24H,4,9-16,19-20H2,1-3H3
• InChIKey: IXEOVVADVVUBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(2-methylphenyl)pyrimidin-5-yl]methyl}){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: ethyl({[2-(2-methylphenyl)pyrimidin-5-yl]methyl}){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5907426
• LogD (pH = 7.4): -0.601705
• Log P: 3.676245
• 摩尔折射率: 142.1861 cm^3
• 极化性: 51.395264 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.51
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6