N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 573760
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(cc(nc1C)CCNC(=O)CC1CCN(CC1)CCC)O
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-8-21-9-5-14(6-10-21)11-16(22)18-7-4-15-12-17(23)20-13(2)19-15/h12,14H,3-11H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: POMCPFYORZJRHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.031876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7114955
• LogD (pH = 7.4): -0.22361906
• Log P: 1.7196959
• 摩尔折射率: 91.3095 cm^3
• 极化性: 35.018684 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.85
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7