N-methyl-2-(3-oxo-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 530951
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cnc(nc1)N1CCCCC1
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C17H26N6O2/c1-18-15(24)9-14-16(25)19-5-8-23(14)12-13-10-20-17(21-11-13)22-6-3-2-4-7-22/h10-11,14H,2-9,12H2,1H3,(H,18,24)(H,19,25)
• InChIKey: PAUACGWPNNBGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-oxo-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-yl)acetamide
• 别名: N-methyl-2-{3-oxo-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.469334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6132097
• LogD (pH = 7.4): -0.31041932
• Log P: -0.30479416
• 摩尔折射率: 95.8643 cm^3
• 极化性: 36.135845 Å^3
• 极化表面积: 90.46 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: 2
• Log P: -0.83
• LOG S: -2.33
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5