N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 778356
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nc(c(cn1)C(NC(=O)CN1C(=O)CCCC1)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N1CCCCCCC1)C)CN1CCCCC1=O
• InChI: InChI=1S/C21H33N5O2/c1-16(23-19(27)15-26-13-9-6-10-20(26)28)18-14-22-21(24-17(18)2)25-11-7-4-3-5-8-12-25/h14,16H,3-13,15H2,1-2H3,(H,23,27)
• InChIKey: FTDRHCYROZDIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.91795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8498926
• LogD (pH = 7.4): 1.8584827
• Log P: 1.8585935
• 摩尔折射率: 110.5649 cm^3
• 极化性: 41.87524 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.27
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5