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

• ChemBase编号: 445352
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1c(cc(nc1)CNC(=O)CCCN1CCCCC1)O
• Canonical SMILES: O=C(NCc1ncnc(c1)O)CCCN1CCCCC1
• InChI: InChI=1S/C14H22N4O2/c19-13(5-4-8-18-6-2-1-3-7-18)15-10-12-9-14(20)17-11-16-12/h9,11H,1-8,10H2,(H,15,19)(H,16,17,20)
• InChIKey: ARMYSSBZDGMSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(6-hydroxy-4-pyrimidinyl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 11.751485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7498684
• LogD (pH = 7.4): -1.4621587
• Log P: 0.63425314
• 摩尔折射率: 77.4371 cm^3
• 极化性: 29.579065 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: -0.97
• LOG S: -1.71
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6