4-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)quinoline

• ChemBase ID: 441978
• Molecular Formular: C21H26N4
• Molecular Mass: 334.45794
• Monoisotopic Mass: 334.21574685
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2c3c(ncc2)cccc3)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C21H26N4/c1-15(2)20-13-21(24-23-20)16-8-11-25(12-9-16)14-17-7-10-22-19-6-4-3-5-18(17)19/h3-7,10,13,15-16H,8-9,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: XRIQKACNMUSFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)quinoline
• IUPAC Traditional name: 4-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}quinoline
• Synonyms: 4-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.033937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5666971
• LogD (pH = 7.4): 2.0482876
• Log P: 3.8646102
• Molar Refractivity: 102.7424 cm^3
• Polarizability: 40.624893 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -3.31
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4