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

• ChemBase ID: 675432
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2ccc(n3nccc3)cc2)CCC1
• Canonical SMILES: C1CN(Cc2ccc(cc2)n2cccn2)CC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4/c1-2-6-22-18-27(16-12-21(22)5-1)24-7-3-14-26(19-24)17-20-8-10-23(11-9-20)28-15-4-13-25-28/h1-2,4-6,8-11,13,15,24H,3,7,12,14,16-19H2
• InChIKey: GDMYVQZSBRVUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8922517
• LogD (pH = 7.4): 2.4341843
• Log P: 4.2490315
• Molar Refractivity: 116.1149 cm^3
• Polarizability: 45.16757 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: 4.48
• LOG S: -3.81
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4