2-[5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 777781
• Molecular Formular: C30H36N4O
• Molecular Mass: 468.63304
• Monoisotopic Mass: 468.28891179
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(Cc2ccccc2)CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)Cc1ccccc1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H36N4O/c1-32-28-12-11-26(33-16-13-23(14-17-33)19-22-7-3-2-4-8-22)20-27(28)29(31-32)30(35)34-18-15-24-9-5-6-10-25(24)21-34/h2-10,23,26H,11-21H2,1H3
• InChIKey: WDBOBVKOEXNCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[5-(4-benzyl-1-piperidinyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9722672
• LogD (pH = 7.4): 3.6208668
• Log P: 5.103444
• Molar Refractivity: 153.68 cm^3
• Polarizability: 53.98667 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.88
• LOG S: -7.0
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4