2-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 558647
• Molecular Formular: C25H30N4
• Molecular Mass: 386.5325
• Monoisotopic Mass: 386.24704698
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4/c1-20-6-4-9-23(16-20)29-15-12-26-25(29)19-27-13-5-10-24(18-27)28-14-11-21-7-2-3-8-22(21)17-28/h2-4,6-9,12,15-16,24H,5,10-11,13-14,17-19H2,1H3
• InChIKey: AUVRJRIWIBHUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5172379
• LogD (pH = 7.4): 3.678155
• Log P: 4.5129657
• Molar Refractivity: 130.0698 cm^3
• Polarizability: 46.944275 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.66
• LOG S: -4.03
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4