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

• ChemBase编号: 748661
• 分子式: C19H20Cl2N2O3
• 平均质量: 395.2797
• 单一同位素质量: 394.08509787
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)CCC(CC1)OCc1cnccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H20Cl2N2O3/c20-15-3-4-18(17(21)10-15)26-13-19(24)23-8-5-16(6-9-23)25-12-14-2-1-7-22-11-14/h1-4,7,10-11,16H,5-6,8-9,12-13H2
• InChIKey: ZWIFNPCLFDTNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(2,4-dichlorophenoxy)acetyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 16.582525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5498943
• LogD (pH = 7.4): 2.6092181
• Log P: 2.6100435
• 摩尔折射率: 100.7622 cm^3
• 极化性: 39.404015 Å^3
• 极化表面积: 51.66 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: 3.06
• LOG S: -3.4
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6