1-[(2,5-dimethoxyphenyl)methyl]-3-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase编号: 484614
• 分子式: C22H26FNO4
• 平均质量: 387.4445432
• 单一同位素质量: 387.18458654
• SMILES: c1(CN2CC(C(=O)c3cc(c(cc3)OC)F)CCC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)OC)OC
• InChI: InChI=1S/C22H26FNO4/c1-26-18-7-9-20(27-2)17(11-18)14-24-10-4-5-16(13-24)22(25)15-6-8-21(28-3)19(23)12-15/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3
• InChIKey: PCMXONYRRHYYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethoxyphenyl)methyl]-3-(3-fluoro-4-methoxybenzoyl)piperidine
• IUPAC传统名: 1-[(2,5-dimethoxyphenyl)methyl]-3-(3-fluoro-4-methoxybenzoyl)piperidine
• 别名: [1-(2,5-dimethoxybenzyl)-3-piperidinyl](3-fluoro-4-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.45451
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6926457
• LogD (pH = 7.4): 3.276818
• Log P: 3.5675879
• 摩尔折射率: 106.2517 cm^3
• 极化性: 40.876793 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.02
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4