N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 547711
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(cc(nc1C)CCNC(=O)c1ccc(CN2CCCCC2)cc1)O
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccc(cc2)CN2CCCCC2)nc(n1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-22-18(13-19(25)23-15)9-10-21-20(26)17-7-5-16(6-8-17)14-24-11-3-2-4-12-24/h5-8,13H,2-4,9-12,14H2,1H3,(H,21,26)(H,22,23,25)
• InChIKey: QZRYSPNPQSKBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.01766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5162256
• LogD (pH = 7.4): 1.1595292
• Log P: 2.7179322
• 摩尔折射率: 103.0907 cm^3
• 极化性: 38.860516 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6