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

• ChemBase编号: 576567
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(N2CCN(C(=O)C3CCN(CC(=O)N)CC3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H28N6O2/c1-2-15-11-17(21-13-20-15)23-7-9-24(10-8-23)18(26)14-3-5-22(6-4-14)12-16(19)25/h11,13-14H,2-10,12H2,1H3,(H2,19,25)
• InChIKey: BLESEXRUEQJHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[4-(6-ethyl-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): -2.365854
• LogD (pH = 7.4): -0.41846627
• Log P: -0.1841767
• 摩尔折射率: 100.6372 cm^3
• 极化性: 37.894016 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.68
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5