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

• ChemBase ID: 688506
• Molecular Formular: C21H29ClN4O
• Molecular Mass: 388.93416
• Monoisotopic Mass: 388.20298925
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cc1ccccc1Cl)C
• InChI: InChI=1S/C21H29ClN4O/c1-24(2)11-5-12-26-15-10-23-21(26)17-8-13-25(14-9-17)20(27)16-18-6-3-4-7-19(18)22/h3-4,6-7,10,15,17H,5,8-9,11-14,16H2,1-2H3
• InChIKey: NOQMYOAIXJWPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.16043632
• Log P: 2.4320254
• Molar Refractivity: 110.7589 cm^3
• Polarizability: 42.62224 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6649549

供应商提供(Chembridge)

• Log P: 2.55
• LOG S: -4.21
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0