2-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 840370
• 分子式: C22H26FNO4
• 平均质量: 387.4445432
• 单一同位素质量: 387.18458654
• SMILES: c1(C(=O)C2CN(Cc3ccc(cc3)OCCO)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C22H26FNO4/c1-27-21-9-6-18(23)13-20(21)22(26)17-3-2-10-24(15-17)14-16-4-7-19(8-5-16)28-12-11-25/h4-9,13,17,25H,2-3,10-12,14-15H2,1H3
• InChIKey: PULPJOVQDKGOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: (5-fluoro-2-methoxyphenyl){1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.016486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94005483
• LogD (pH = 7.4): 2.6174057
• Log P: 3.0351572
• 摩尔折射率: 106.0808 cm^3
• 极化性: 40.824272 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.35
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7