2-(2,4-dichlorophenoxy)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 319867
• 分子式: C16H20Cl2N2O2
• 平均质量: 343.2482
• 单一同位素质量: 342.09018325
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)CC(N2CCCCC2)C1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C16H20Cl2N2O2/c17-12-4-5-15(14(18)8-12)22-11-16(21)20-9-13(10-20)19-6-2-1-3-7-19/h4-5,8,13H,1-3,6-7,9-11H2
• InChIKey: DOEIXBOQLZAFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethanone
• 别名: 1-{1-[(2,4-dichlorophenoxy)acetyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• Acid pKa: 16.554472
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.777321
• LogD (pH = 7.4): 2.4639096
• Log P: 2.8993094
• 摩尔折射率: 87.6933 cm^3
• 极化性: 34.491817 Å^3
• 极化表面积: 32.78 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: 3.14
• LOG S: -4.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4