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

• ChemBase编号: 512846
• 分子式: C27H26FNO4
• 平均质量: 447.4980432
• 单一同位素质量: 447.18458654
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C27H26FNO4/c1-32-24-13-11-20(16-25(24)33-2)27(31)29-14-6-9-21(17-29)26(30)19-10-12-22(23(28)15-19)18-7-4-3-5-8-18/h3-5,7-8,10-13,15-16,21H,6,9,14,17H2,1-2H3
• InChIKey: RTVSMBHAJQVXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxybenzoyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-(3,4-dimethoxybenzoyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine
• 别名: [1-(3,4-dimethoxybenzoyl)-3-piperidinyl](2-fluoro-4-biphenylyl)methanone

理论计算性质

JChem

• Acid pKa: 16.218178
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.72908
• LogD (pH = 7.4): 4.72908
• Log P: 4.72908
• 摩尔折射率: 125.2538 cm^3
• 极化性: 48.7595 Å^3
• 极化表面积: 55.84 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: 4.96
• LOG S: -5.83
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4