N-[(6-hydroxypyrimidin-4-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 629175
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(NCc1cc(ncn1)O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C17H20N4O2/c22-16-8-15(20-11-21-16)10-19-17(23)13-5-3-12(4-6-13)14-2-1-7-18-9-14/h3-6,8,11,14,18H,1-2,7,9-10H2,(H,19,23)(H,20,21,22)
• InChIKey: GBTBEILFSLYAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.691687
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8143929
• LogD (pH = 7.4): -1.1018656
• Log P: 1.2837421
• 摩尔折射率: 88.4262 cm^3
• 极化性: 33.341084 Å^3
• 极化表面积: 87.14 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: 3
• Log P: -0.06
• LOG S: -2.74
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4