3-(2-methyl-1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 657633
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)CCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CCn1ccnc1C
• InChI: InChI=1S/C21H28N4O/c1-17-22-10-15-23(17)14-9-21(26)24-12-7-20(8-13-24)25-11-6-18-4-2-3-5-19(18)16-25/h2-5,10,15,20H,6-9,11-14,16H2,1H3
• InChIKey: RHVYEYHPCIOIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• Synonyms: 2-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.832314
• LogD (pH = 7.4): -0.44180346
• Log P: 1.3480899
• Molar Refractivity: 104.1231 cm^3
• Polarizability: 39.955738 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.5
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4