1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 373967
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: c1(C2CN(C(=O)Cc3cc(c(cc3)O)Cl)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H26ClN3O2/c1-2-3-9-23-11-8-22-20(23)16-5-4-10-24(14-16)19(26)13-15-6-7-18(25)17(21)12-15/h6-8,11-12,16,25H,2-5,9-10,13-14H2,1H3
• InChIKey: UUFDDJHRXWOUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• Synonyms: 4-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2-chlorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9427757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8603408
• LogD (pH = 7.4): 3.3900492
• Log P: 3.4134376
• Molar Refractivity: 103.5749 cm^3
• Polarizability: 39.88698 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -3.96
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6