2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 668222
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: c1(C(=O)N2CCC(CC2)(CO)CC)cc(=O)cc(o1)C
• Canonical SMILES: CCC1(CO)CCN(CC1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C15H21NO4/c1-3-15(10-17)4-6-16(7-5-15)14(19)13-9-12(18)8-11(2)20-13/h8-9,17H,3-7,10H2,1-2H3
• InChIKey: OQKRLKIOLUDBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methylpyran-4-one
• 别名: 2-{[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.106191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6625177
• LogD (pH = 7.4): 0.66251814
• Log P: 0.66251814
• 摩尔折射率: 78.2169 cm^3
• 极化性: 29.04 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.46
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3