3-{[3-(1H-imidazol-1-yl)propyl]amino}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 693631
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(C(=O)CCNCCCn2cncc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCNCCCn1cncc1
• InChI: InChI=1S/C18H24N4O/c23-18(6-9-19-8-3-11-21-13-10-20-15-21)22-12-7-16-4-1-2-5-17(16)14-22/h1-2,4-5,10,13,15,19H,3,6-9,11-12,14H2
• InChIKey: SDWHOEDYKAIJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(1H-imidazol-1-yl)propyl]amino}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{[3-(imidazol-1-yl)propyl]amino}propan-1-one
• Synonyms: 3-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[3-(1H-imidazol-1-yl)propyl]-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8396523
• LogD (pH = 7.4): -1.4669633
• Log P: 0.89377534
• Molar Refractivity: 91.8211 cm^3
• Polarizability: 35.23185 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.53
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7