2-{1-[(6-methylquinolin-5-yl)methyl]piperidin-2-yl}acetamide

• ChemBase ID: 408363
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: N1(Cc2c3c(nccc3)ccc2C)C(CC(=O)N)CCCC1
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C18H23N3O/c1-13-7-8-17-15(6-4-9-20-17)16(13)12-21-10-3-2-5-14(21)11-18(19)22/h4,6-9,14H,2-3,5,10-12H2,1H3,(H2,19,22)
• InChIKey: ZIMNBVNASPGQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(6-methylquinolin-5-yl)methyl]piperidin-2-yl}acetamide
• IUPAC Traditional name: 2-{1-[(6-methylquinolin-5-yl)methyl]piperidin-2-yl}acetamide
• Synonyms: 2-{1-[(6-methylquinolin-5-yl)methyl]piperidin-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.493027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0526701
• LogD (pH = 7.4): -0.10289682
• Log P: 2.4039052
• Molar Refractivity: 87.9816 cm^3
• Polarizability: 35.479736 Å^3
• Polar Surface Area: 59.22 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: 1.58
• LOG S: -2.72
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4