1-(4-acetyl-4-phenylpiperidin-1-yl)-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 591174
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)O
• InChI: InChI=1S/C22H25NO4/c1-16(24)22(18-6-4-3-5-7-18)12-14-23(15-13-22)21(26)20(25)17-8-10-19(27-2)11-9-17/h3-11,20,25H,12-15H2,1-2H3
• InChIKey: IGLKSVXZTJRGFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4711282
• LogD (pH = 7.4): 2.4711246
• Log P: 2.4711282
• 摩尔折射率: 103.3116 cm^3
• 极化性: 40.17633 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.15
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5