N-(2-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase ID: 556391
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C20H27N3O2/c1-14-5-6-17-11-18(20(25)22-19(17)10-14)13-23-9-3-4-16(12-23)7-8-21-15(2)24/h5-6,10-11,16H,3-4,7-9,12-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: FTYMIABBLGUJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.70558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5704476
• LogD (pH = 7.4): 0.72330505
• Log P: 2.626155
• Molar Refractivity: 100.1022 cm^3
• Polarizability: 39.744595 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -3.23
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5