3-(3,4-dimethoxybenzoyl)-1-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase编号: 405214
• 分子式: C22H24FNO5
• 平均质量: 401.4280632
• 单一同位素质量: 401.16385109
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H24FNO5/c1-27-18-8-7-15(11-17(18)23)22(26)24-10-4-5-16(13-24)21(25)14-6-9-19(28-2)20(12-14)29-3/h6-9,11-12,16H,4-5,10,13H2,1-3H3
• InChIKey: WODNBKZHSPRBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-(3-fluoro-4-methoxybenzoyl)piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-(3-fluoro-4-methoxybenzoyl)piperidine
• 别名: (3,4-dimethoxyphenyl)[1-(3-fluoro-4-methoxybenzoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.43586
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9241834
• LogD (pH = 7.4): 2.9241836
• Log P: 2.9241836
• 摩尔折射率: 106.5808 cm^3
• 极化性: 40.39745 Å^3

Provided by Chembridge

• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.58