3-[4-(dimethylamino)phenyl]-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 580446
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCc2ccc(N(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)26-15-13-23-22(26)19-6-5-14-25(16-19)21(27)12-9-18-7-10-20(11-8-18)24(3)4/h7-8,10-11,13,15,17,19H,5-6,9,12,14,16H2,1-4H3
• InChIKey: NPYRLAUKPMTXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: (4-{3-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4743476
• LogD (pH = 7.4): 3.202426
• Log P: 3.2312796
• Molar Refractivity: 111.1126 cm^3
• Polarizability: 42.21646 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.13
• LOG S: -4.56
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6