1-[(4-hydroxyphenyl)methyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 609478
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1ccc(cc1)O
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C19H27NO2/c1-15(2)5-4-11-19(3)12-10-18(22)20(14-19)13-16-6-8-17(21)9-7-16/h5-9,21H,4,10-14H2,1-3H3
• InChIKey: FLVQLHVVCCWPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxyphenyl)methyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-[(4-hydroxyphenyl)methyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-(4-hydroxybenzyl)-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 9.488857
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9121869
• LogD (pH = 7.4): 3.9087267
• Log P: 3.9122312
• 摩尔折射率: 91.0214 cm^3
• 极化性: 35.116455 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.9
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5