1-(3-{[(7-chloroquinolin-4-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol

• ChemBase ID: 600585
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: N1(c2c(CNc3c4c(cc(cc4)Cl)ncc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C20H21ClN4O/c21-15-5-6-17-18(7-9-22-19(17)11-15)24-12-14-3-1-8-23-20(14)25-10-2-4-16(26)13-25/h1,3,5-9,11,16,26H,2,4,10,12-13H2,(H,22,24)
• InChIKey: MUIBZCKOEZRZPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(7-chloroquinolin-4-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(3-{[(7-chloroquinolin-4-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• Synonyms: 1-(3-{[(7-chloroquinolin-4-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3017079
• LogD (pH = 7.4): 2.9426692
• Log P: 3.192488
• Molar Refractivity: 105.6792 cm^3
• Polarizability: 40.711796 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.9
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4