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

• ChemBase ID: 456336
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: n1(ncc(c1)CN1CC(N2Cc3c(CC2)cccc3)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O/c1-30-25-11-5-4-10-24(25)29-17-20(15-26-29)16-27-13-6-9-23(19-27)28-14-12-21-7-2-3-8-22(21)18-28/h2-5,7-8,10-11,15,17,23H,6,9,12-14,16,18-19H2,1H3
• InChIKey: TXYHKNBEWSUOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.132965
• LogD (pH = 7.4): 2.924884
• Log P: 4.0913606
• Molar Refractivity: 122.5781 cm^3
• Polarizability: 47.6546 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.72
• LOG S: -3.79
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4