1-[3-({1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 388214
• 分子式: C22H36N6O
• 平均质量: 400.56084
• 单一同位素质量: 400.2950598
• SMILES: n1c(nc(cc1N1CCC(NC2CN(C(=O)C)CCC2)CC1)C)N1CCCCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)NC1CCN(CC1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C22H36N6O/c1-17-15-21(25-22(23-17)27-10-4-3-5-11-27)26-13-8-19(9-14-26)24-20-7-6-12-28(16-20)18(2)29/h15,19-20,24H,3-14,16H2,1-2H3
• InChIKey: SBJVKSJVBGRUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-({1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)piperidin-1-yl]ethanone
• 别名: 1-acetyl-N-[1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0643897
• LogD (pH = 7.4): -0.9084255
• Log P: 1.8756646
• 摩尔折射率: 118.2304 cm^3
• 极化性: 44.43386 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.49
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4