1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase编号: 349804
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N1(C(=O)COc2cc(OC)ccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H26FNO3/c1-26-20-5-2-6-21(14-20)27-16-22(25)24-13-3-4-18(15-24)8-7-17-9-11-19(23)12-10-17/h2,5-6,9-12,14,18H,3-4,7-8,13,15-16H2,1H3
• InChIKey: RHZFMLRBNLEQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(3-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(3-methoxyphenoxy)ethanone
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-[(3-methoxyphenoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.584078
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1572785
• LogD (pH = 7.4): 4.1572785
• Log P: 4.1572785
• 摩尔折射率: 102.8116 cm^3
• 极化性: 39.750404 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.66
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7