2-{3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 819765
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(N2CCN(C(=O)C3CN(CC(=O)N)CCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H28N6O2/c1-13-10-14(2)21-18(20-13)24-8-6-23(7-9-24)17(26)15-4-3-5-22(11-15)12-16(19)25/h10,15H,3-9,11-12H2,1-2H3,(H2,19,25)
• InChIKey: YBHXZQCUXXJJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.183321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.630858
• LogD (pH = 7.4): -0.877473
• Log P: -0.5131064
• 摩尔折射率: 100.0803 cm^3
• 极化性: 37.822895 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: 0.79
• LOG S: -2.5
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4