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

• ChemBase ID: 682153
• Molecular Formular: C26H32N4
• Molecular Mass: 400.55908
• Monoisotopic Mass: 400.26269704
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H32N4/c1-19-7-8-22(15-20(19)2)26-24(16-27-28-26)17-29-12-10-25(11-13-29)30-14-9-21-5-3-4-6-23(21)18-30/h3-8,15-16,25H,9-14,17-18H2,1-2H3,(H,27,28)
• InChIKey: OLKMOERISYCMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7934598
• LogD (pH = 7.4): 3.2873526
• Log P: 5.069913
• Molar Refractivity: 126.508 cm^3
• Polarizability: 49.40884 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.64
• LOG S: -4.32
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4