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

• ChemBase编号: 593392
• 分子式: C22H26FNO4
• 平均质量: 387.4445432
• 单一同位素质量: 387.18458654
• SMILES: C(=O)(C1CN(Cc2cc(OCCO)ccc2)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C22H26FNO4/c1-27-21-8-7-17(13-20(21)23)22(26)18-5-3-9-24(15-18)14-16-4-2-6-19(12-16)28-11-10-25/h2,4,6-8,12-13,18,25H,3,5,9-11,14-15H2,1H3
• InChIKey: YMBIJUCVWDEWEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.083295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72327924
• LogD (pH = 7.4): 2.4619107
• Log P: 3.0351572
• 摩尔折射率: 106.0808 cm^3
• 极化性: 40.822227 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: 3.38
• LOG S: -3.24
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7