1-(3-fluorobenzoyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 364015
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: N1(C(=O)c2cc(F)ccc2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H24FNO3/c1-14-10-18(11-15(2)21(14)27-3)20(25)17-7-5-9-24(13-17)22(26)16-6-4-8-19(23)12-16/h4,6,8,10-12,17H,5,7,9,13H2,1-3H3
• InChIKey: IOVHNNUDAANCLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorobenzoyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 1-(3-fluorobenzoyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: [1-(3-fluorobenzoyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.627262
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.266369
• LogD (pH = 7.4): 4.266369
• Log P: 4.266369
• 摩尔折射率: 103.7368 cm^3
• 极化性: 38.839684 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.03
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3