1-{1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 594543
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C1(CCN(Cc2c(cc(cc2)OC)OC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-17(24)22(19-7-5-4-6-8-19)11-13-23(14-12-22)16-18-9-10-20(25-2)15-21(18)26-3/h4-10,15H,11-14,16H2,1-3H3
• InChIKey: DMIPPBHPDPRAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-[1-(2,4-dimethoxybenzyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.584454
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4257267
• LogD (pH = 7.4): 3.1539223
• Log P: 3.6918545
• 摩尔折射率: 104.0561 cm^3
• 极化性: 40.564117 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.27
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6