2-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 457668
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)c1ccccc1N(C)C)F
• InChI: InChI=1S/C22H25FN2O3/c1-24(2)19-9-5-4-8-17(19)22(27)25-12-6-7-15(14-25)21(26)18-13-16(23)10-11-20(18)28-3/h4-5,8-11,13,15H,6-7,12,14H2,1-3H3
• InChIKey: BJMWMDFBIGHOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 2-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• 别名: {1-[2-(dimethylamino)benzoyl]-3-piperidinyl}(5-fluoro-2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.658919
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.347235
• LogD (pH = 7.4): 3.3475657
• Log P: 3.34757
• 摩尔折射率: 108.083 cm^3
• 极化性: 40.142418 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3