1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 670371
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)C(=O)c1ccccc1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C23H25NO4/c1-15-12-19(13-16(2)22(15)28-3)20(25)18-10-7-11-24(14-18)23(27)21(26)17-8-5-4-6-9-17/h4-6,8-9,12-13,18H,7,10-11,14H2,1-3H3
• InChIKey: PJHILPJAUVCKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-phenylethane-1,2-dione
• 别名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 16.625786
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9833257
• LogD (pH = 7.4): 3.9833257
• Log P: 3.9833257
• 摩尔折射率: 108.4619 cm^3
• 极化性: 41.281166 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: 4.04
• LOG S: -4.04
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4