2-(3-chloro-4-fluorophenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 728106
• 分子式: C18H22ClFN2O3
• 平均质量: 368.8302832
• 单一同位素质量: 368.13029847
• SMILES: C(=O)(N1CCCC1)C1CCN(C(=O)COc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H22ClFN2O3/c19-15-11-14(3-4-16(15)20)25-12-17(23)21-9-5-13(6-10-21)18(24)22-7-1-2-8-22/h3-4,11,13H,1-2,5-10,12H2
• InChIKey: FHUPUKLEMOBBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-fluorophenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-[(3-chloro-4-fluorophenoxy)acetyl]-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 16.586227
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8000312
• LogD (pH = 7.4): 1.8000317
• Log P: 1.8000317
• 摩尔折射率: 92.7811 cm^3
• 极化性: 35.72997 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4