1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethan-1-one

• ChemBase编号: 318708
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: C1(CCN(C(=O)COc2ccc(cc2)OC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H25NO4/c1-17(24)22(18-6-4-3-5-7-18)12-14-23(15-13-22)21(25)16-27-20-10-8-19(26-2)9-11-20/h3-11H,12-16H2,1-2H3
• InChIKey: LJIVFAVHWWSXQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.583944
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8688505
• LogD (pH = 7.4): 2.8688505
• Log P: 2.8688505
• 摩尔折射率: 103.2136 cm^3
• 极化性: 40.239086 Å^3
• 极化表面积: 55.84 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: 2.96
• LOG S: -4.41
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6