1-(3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 614355
• 分子式: C24H29NO3
• 平均质量: 379.49196
• 单一同位素质量: 379.21474379
• SMILES: c1(C(=O)C2CN(Cc3cc(C(=O)C)ccc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H29NO3/c1-16-11-22(12-17(2)24(16)28-4)23(27)21-9-6-10-25(15-21)14-19-7-5-8-20(13-19)18(3)26/h5,7-8,11-13,21H,6,9-10,14-15H2,1-4H3
• InChIKey: HCDYMNOYVMRZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.976603
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5699112
• LogD (pH = 7.4): 4.0902815
• Log P: 4.324719
• 摩尔折射率: 113.5941 cm^3
• 极化性: 43.450172 Å^3
• 极化表面积: 46.61 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: 4.79
• LOG S: -3.84
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5