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

• ChemBase ID: 501584
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H28N4O/c1-2-3-12-24-15-11-22-20(24)18-8-13-23(14-9-18)19(25)7-6-17-5-4-10-21-16-17/h4-5,10-11,15-16,18H,2-3,6-9,12-14H2,1H3
• InChIKey: MBHZNPHZINDSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.526827
• LogD (pH = 7.4): 2.2681904
• Log P: 2.3001719
• Molar Refractivity: 99.3873 cm^3
• Polarizability: 38.33235 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -2.26
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7