2-(1-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-2-yl)acetamide

• ChemBase ID: 724905
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(CN2C(CC(=O)N)CCCC2)cc2c(n1)cccc2)N1CCOCC1
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c22-20(26)14-18-6-3-4-8-25(18)15-17-13-16-5-1-2-7-19(16)23-21(17)24-9-11-27-12-10-24/h1-2,5,7,13,18H,3-4,6,8-12,14-15H2,(H2,22,26)
• InChIKey: NXTISCSPYMOACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-2-yl)acetamide
• IUPAC Traditional name: 2-(1-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-2-yl)acetamide
• Synonyms: 2-{1-[(2-morpholin-4-ylquinolin-3-yl)methyl]piperidin-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.227541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77295125
• LogD (pH = 7.4): 0.87440306
• Log P: 2.3744848
• Molar Refractivity: 106.757 cm^3
• Polarizability: 42.146927 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -2.93
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5