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

• ChemBase编号: 819753
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2ccc(Oc3ncccn3)cc2)CC)CC1
• Canonical SMILES: CCN(Cc1ccc(cc1)Oc1ncccn1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H37N5O/c1-3-29(19-21-5-7-24(8-6-21)31-25-26-13-4-14-27-25)20-22-9-17-30(18-10-22)23-11-15-28(2)16-12-23/h4-8,13-14,22-23H,3,9-12,15-20H2,1-2H3
• InChIKey: BFBZPDWQTIZGOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.414339
• LogD (pH = 7.4): -1.9756448
• Log P: 3.0412264
• 摩尔折射率: 127.9206 cm^3
• 极化性: 49.63822 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -1.54
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7