1-(cyclohexylmethyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 603878
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(nc(c2)O)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H28N4O3/c1-13-21-16(9-17(24)22-13)10-20-19(26)15-7-8-18(25)23(12-15)11-14-5-3-2-4-6-14/h9,14-15H,2-8,10-12H2,1H3,(H,20,26)(H,21,22,24)
• InChIKey: BZBJHCFKZZCRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.954889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7735771
• LogD (pH = 7.4): 1.7735726
• Log P: 1.7735844
• 摩尔折射率: 97.9789 cm^3
• 极化性: 37.684906 Å^3
• 极化表面积: 95.42 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: -0.11
• LOG S: -3.04
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5