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

• ChemBase ID: 735589
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)CCC2CCN(Cc3nc[nH]c3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H28N4O/c26-21(25-12-9-18-3-1-2-4-19(18)14-25)6-5-17-7-10-24(11-8-17)15-20-13-22-16-23-20/h1-4,13,16-17H,5-12,14-15H2,(H,22,23)
• InChIKey: VVUIGGRAFNPDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30206957
• LogD (pH = 7.4): 1.3106377
• Log P: 1.9886963
• Molar Refractivity: 104.1291 cm^3
• Polarizability: 40.108845 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.25
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5