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

• ChemBase ID: 739676
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(C2CN(C(=O)CCc3ncccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C20H28N4O/c1-2-3-13-23-15-12-22-20(23)17-7-6-14-24(16-17)19(25)10-9-18-8-4-5-11-21-18/h4-5,8,11-12,15,17H,2-3,6-7,9-10,13-14,16H2,1H3
• InChIKey: VCQJMMKMKODPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6161017
• LogD (pH = 7.4): 2.3004622
• Log P: 2.3299952
• Molar Refractivity: 98.8095 cm^3
• Polarizability: 38.332745 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: 2.24
• LOG S: -2.3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7