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

• ChemBase ID: 704853
• Molecular Formular: C17H19Cl2N3O3
• Molecular Mass: 384.25706
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
• Synonyms: 1-[(2,4-dichlorophenoxy)acetyl]-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.42

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.249584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76054364
• LogD (pH = 7.4): 1.2250346
• Log P: 1.2908119
• Molar Refractivity: 95.3854 cm^3
• Polarizability: 37.02597 Å^3
• Polar Surface Area: 67.59 Å^2