1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 515037
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO3/c21-16-4-8-18(9-5-16)25-19-11-13-22(14-12-19)20(24)10-3-15-1-6-17(23)7-2-15/h1-2,4-9,19,23H,3,10-14H2
• InChIKey: BXTXDGPNWHQRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[4-(4-fluorophenoxy)-1-piperidinyl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1872773
• LogD (pH = 7.4): 3.183945
• Log P: 3.1873202
• 摩尔折射率: 93.7637 cm^3
• 极化性: 36.07826 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.53
• LOG S: -4.14
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5