5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1-ethylpiperidin-2-one

• ChemBase编号: 687226
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(N2CCN(C(=O)C3CN(C(=O)CC3)CC)CC2)nc(cc(n1)C)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H27N5O2/c1-4-21-12-15(5-6-16(21)24)17(25)22-7-9-23(10-8-22)18-19-13(2)11-14(3)20-18/h11,15H,4-10,12H2,1-3H3
• InChIKey: BGRIKTOJBNTRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1-ethylpiperidin-2-one
• IUPAC传统名: 5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1-ethylpiperidin-2-one
• 别名: 5-{[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazinyl]carbonyl}-1-ethyl-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10928586
• LogD (pH = 7.4): 0.21915828
• Log P: 0.22076067
• 摩尔折射率: 96.5476 cm^3
• 极化性: 36.29355 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3