2-{4-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 758424
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CCN(CC(=O)N)CC2)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C18H28N6O2/c1-13-14(2)20-12-21-17(13)23-7-9-24(10-8-23)18(26)15-3-5-22(6-4-15)11-16(19)25/h12,15H,3-11H2,1-2H3,(H2,19,25)
• InChIKey: DXHNHFVSFBOKJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.562924
• LogD (pH = 7.4): -0.6059457
• Log P: -0.37129116
• 摩尔折射率: 101.0515 cm^3
• 极化性: 37.82043 Å^3
• 极化表面积: 95.66 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.61
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4