1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 702622
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c1(C2CN(C(=O)Cc3ccc(F)cc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-24(2)11-4-13-25-14-10-23-21(25)18-5-3-12-26(16-18)20(27)15-17-6-8-19(22)9-7-17/h6-10,14,18H,3-5,11-13,15-16H2,1-2H3
• InChIKey: BXYWGDAPTLPCQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenyl)ethanone
• Synonyms: 3-(2-{1-[(4-fluorophenyl)acetyl]-3-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethyl-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9566884
• LogD (pH = 7.4): -0.14325906
• Log P: 2.1265903
• Molar Refractivity: 106.0165 cm^3
• Polarizability: 40.411343 Å^3
• Polar Surface Area: 41.37 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: 2.05
• LOG S: -3.67
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7