1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 597811
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: C(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)C(=O)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-15-13-18(27-2)10-11-19(15)20(24)17-9-6-12-23(14-17)22(26)21(25)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3
• InChIKey: UUHMKXCRYFLPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-2-phenylethane-1,2-dione
• 别名: 2-[3-(4-methoxy-2-methylbenzoyl)-1-piperidinyl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 16.673944
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4699042
• LogD (pH = 7.4): 3.4699042
• Log P: 3.4699042
• 摩尔折射率: 103.4207 cm^3
• 极化性: 39.51645 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 3.54
• LOG S: -3.21
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4