1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 821868
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-21(17-7-5-4-6-8-17)12-11-20(23)22(15-21)14-16-9-10-18(24-2)13-19(16)25-3/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: PYDWLDCVPJUVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-(2,4-dimethoxybenzyl)-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3745437
• LogD (pH = 7.4): 3.3745437
• Log P: 3.3745437
• 摩尔折射率: 98.2593 cm^3
• 极化性: 38.32515 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.38
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5