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

• ChemBase ID: 437159
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O/c1-30-24-10-8-20(9-11-24)25-22(15-26-27-25)16-28-13-4-7-23(18-28)29-14-12-19-5-2-3-6-21(19)17-29/h2-3,5-6,8-11,15,23H,4,7,12-14,16-18H2,1H3,(H,26,27)
• InChIKey: DPIZWKXRNFSFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0573425
• LogD (pH = 7.4): 2.6971648
• Log P: 4.3428016
• Molar Refractivity: 122.668 cm^3
• Polarizability: 48.350197 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -3.14
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4