dimethyl[2-(2-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase ID: 865651
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(C2CN(C(=O)c3ccc(OC(C)C)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-17(2)28-20-9-7-18(8-10-20)22(27)26-12-5-6-19(16-26)21-23-11-13-25(21)15-14-24(3)4/h7-11,13,17,19H,5-6,12,14-16H2,1-4H3
• InChIKey: RBFNMGUWCRCNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[2-(2-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC Traditional name: (2-{2-[1-(4-isopropoxybenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• Synonyms: (2-{2-[1-(4-isopropoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.92530704
• LogD (pH = 7.4): 1.0301658
• Log P: 2.559475
• Molar Refractivity: 112.5139 cm^3
• Polarizability: 43.056965 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.87
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7