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

• ChemBase ID: 350819
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)Cc2ccc(F)cc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-24(2)11-3-12-26-15-10-23-21(26)18-8-13-25(14-9-18)20(27)16-17-4-6-19(22)7-5-17/h4-7,10,15,18H,3,8-9,11-14,16H2,1-2H3
• InChIKey: IOGRHNMFWKZNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1262977
• LogD (pH = 7.4): -0.30090642
• Log P: 1.9706827
• Molar Refractivity: 106.1705 cm^3
• Polarizability: 40.411434 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: 2.0
• LOG S: -3.62
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7