1-(6-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinolin-2-yl)piperidin-3-ol

• ChemBase ID: 624412
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1Cc2c(n[nH]c2)CC1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C22H27N5O/c1-15-4-5-20-16(9-15)10-17(22(24-20)27-7-2-3-19(28)14-27)12-26-8-6-21-18(13-26)11-23-25-21/h4-5,9-11,19,28H,2-3,6-8,12-14H2,1H3,(H,23,25)
• InChIKey: SWKUASRMEXLMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinolin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(6-methyl-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinolin-2-yl)piperidin-3-ol
• Synonyms: 1-[6-methyl-3-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-2-quinolinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.523765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5202056
• LogD (pH = 7.4): 2.9758732
• Log P: 3.1620517
• Molar Refractivity: 112.8406 cm^3
• Polarizability: 43.429977 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -1.26
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3