N-[(6-hydroxypyrimidin-4-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 758261
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(C(=O)NCc2cc(ncn2)O)(N2CCCCC2)CCCCC1
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C17H26N4O2/c22-15-11-14(19-13-20-15)12-18-16(23)17(7-3-1-4-8-17)21-9-5-2-6-10-21/h11,13H,1-10,12H2,(H,18,23)(H,19,20,22)
• InChIKey: ISPYWULFUOCYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.680572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87278664
• LogD (pH = 7.4): 0.83881044
• Log P: 2.1359968
• 摩尔折射率: 89.0367 cm^3
• 极化性: 34.368717 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.54
• LOG S: -3.69
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4