2-(4-acetylphenoxy)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 841282
• 分子式: C21H22FNO4
• 平均质量: 371.4020832
• 单一同位素质量: 371.15328641
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H22FNO4/c1-15(24)16-5-7-18(8-6-16)26-14-21(25)23-11-9-19(10-12-23)27-20-4-2-3-17(22)13-20/h2-8,13,19H,9-12,14H2,1H3
• InChIKey: ANBOTMKNHMRFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[4-(3-fluorophenoxy)-1-piperidinyl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.095793
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.286528
• LogD (pH = 7.4): 2.286528
• Log P: 2.286528
• 摩尔折射率: 98.8248 cm^3
• 极化性: 38.06628 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6