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

• ChemBase编号: 764051
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(CC(C(=O)NCc2nc(nc(c2)O)C)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H26N4O3/c1-12-19-14(9-16(22)20-12)10-18-17(23)13-3-2-6-21(11-13)15-4-7-24-8-5-15/h9,13,15H,2-8,10-11H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: CSZDVSTYMZUIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.0412
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0175302
• LogD (pH = 7.4): -1.9194403
• Log P: 0.5545835
• 摩尔折射率: 91.0839 cm^3
• 极化性: 35.008022 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.1
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4