4-{1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}morpholine

• ChemBase编号: 711500
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C22H25FN2O2/c23-20-3-1-2-19(16-20)17-4-6-18(7-5-17)22(26)25-10-8-21(9-11-25)24-12-14-27-15-13-24/h1-7,16,21H,8-15H2
• InChIKey: IQMHSIGCYKTJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}morpholine
• 别名: 4-{1-[(3'-fluorobiphenyl-4-yl)carbonyl]piperidin-4-yl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9763407
• LogD (pH = 7.4): 2.5693882
• Log P: 2.8694713
• 摩尔折射率: 104.808 cm^3
• 极化性: 41.089005 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3