1-(3-fluoro-2-methoxybenzoyl)-3-(3-methoxybenzoyl)piperidine

• ChemBase编号: 366222
• 分子式: C21H22FNO4
• 平均质量: 371.4020832
• 单一同位素质量: 371.15328641
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cccc(c1OC)F
• InChI: InChI=1S/C21H22FNO4/c1-26-16-8-3-6-14(12-16)19(24)15-7-5-11-23(13-15)21(25)17-9-4-10-18(22)20(17)27-2/h3-4,6,8-10,12,15H,5,7,11,13H2,1-2H3
• InChIKey: UPVKYGZJIPJVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-2-methoxybenzoyl)-3-(3-methoxybenzoyl)piperidine
• IUPAC传统名: 1-(3-fluoro-2-methoxybenzoyl)-3-(3-methoxybenzoyl)piperidine
• 别名: [1-(3-fluoro-2-methoxybenzoyl)piperidin-3-yl](3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.245077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0818548
• LogD (pH = 7.4): 3.0818548
• Log P: 3.0818548
• 摩尔折射率: 100.1176 cm^3
• 极化性: 37.856846 Å^3
• 极化表面积: 55.84 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: 3.02
• LOG S: -4.49
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5