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

• ChemBase ID: 459662
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(C2CN(C(=O)CCc3ccc(cc3)O)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C21H29N3O2/c1-2-3-13-23-15-12-22-21(23)18-5-4-14-24(16-18)20(26)11-8-17-6-9-19(25)10-7-17/h6-7,9-10,12,15,18,25H,2-5,8,11,13-14,16H2,1H3
• InChIKey: QFIZMMBTHDMONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• Synonyms: 4-{3-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7024097
• LogD (pH = 7.4): 3.3378935
• Log P: 3.3701863
• Molar Refractivity: 103.3711 cm^3
• Polarizability: 39.83495 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -3.77
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7