1-ethyl-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-methylpiperidine-3-carboxamide

• ChemBase编号: 339739
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(C(=O)NCCc2cc(ncn2)O)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1ncnc(c1)O
• InChI: InChI=1S/C15H24N4O2/c1-3-19-8-4-6-15(2,10-19)14(21)16-7-5-12-9-13(20)18-11-17-12/h9,11H,3-8,10H2,1-2H3,(H,16,21)(H,17,18,20)
• InChIKey: ZFIQPKNKCHAWLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2700708
• LogD (pH = 7.4): -1.1577133
• Log P: 1.1590829
• 摩尔折射率: 81.933 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.22
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5