N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 394026
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(cc(nc1)CNC(=O)CN1CCC(CC1)c1ccccc1)O
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1ncnc(c1)O
• InChI: InChI=1S/C18H22N4O2/c23-17-10-16(20-13-21-17)11-19-18(24)12-22-8-6-15(7-9-22)14-4-2-1-3-5-14/h1-5,10,13,15H,6-9,11-12H2,(H,19,24)(H,20,21,23)
• InChIKey: MQQQCCMMPDFYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[(6-hydroxy-4-pyrimidinyl)methyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.675942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3427741
• LogD (pH = 7.4): 1.2397655
• Log P: 1.5294023
• 摩尔折射率: 92.6263 cm^3
• 极化性: 35.399166 Å^3
• 极化表面积: 78.35 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: -0.03
• LOG S: -2.87
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5