2-(2,4-dichlorophenoxy)-1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 704853
• 分子式: C17H19Cl2N3O3
• 平均质量: 384.25706
• 单一同位素质量: 383.08034684
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H19Cl2N3O3/c18-13-1-2-15(14(19)9-13)25-10-16(23)22-6-3-17(24,4-7-22)11-21-8-5-20-12-21/h1-2,5,8-9,12,24H,3-4,6-7,10-11H2
• InChIKey: JKYWVDGEXOLOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-dichlorophenoxy)acetyl]-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

理论计算性质

Provided by Chembridge

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.42

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.249584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76054364
• LogD (pH = 7.4): 1.2250346
• Log P: 1.2908119
• 摩尔折射率: 95.3854 cm^3
• 极化性: 37.02597 Å^3
• 极化表面积: 67.59 Å^2