N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 563627
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(cc(nc1)CCNC(=O)CCC1CN(CCC1)C)O
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1ncnc(c1)O
• InChI: InChI=1S/C15H24N4O2/c1-19-8-2-3-12(10-19)4-5-14(20)16-7-6-13-9-15(21)18-11-17-13/h9,11-12H,2-8,10H2,1H3,(H,16,20)(H,17,18,21)
• InChIKey: UXYUZYJWBNRDSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.757287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4412832
• LogD (pH = 7.4): -0.89159465
• Log P: 0.801477
• 摩尔折射率: 81.9365 cm^3
• 极化性: 31.4175 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: -0.99
• LOG S: -1.8
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6