3-methyl-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}but-2-enamide

• ChemBase ID: 792256
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(c2ncccc2ccc1)CN1CC(CNC(=O)C=C(C)C)CCC1
• Canonical SMILES: CC(=CC(=O)NCC1CCCN(C1)Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C21H27N3O/c1-16(2)12-20(25)23-13-17-6-5-11-24(14-17)15-19-8-3-7-18-9-4-10-22-21(18)19/h3-4,7-10,12,17H,5-6,11,13-15H2,1-2H3,(H,23,25)
• InChIKey: PUADNQDAFCEPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}but-2-enamide
• IUPAC Traditional name: 3-methyl-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}but-2-enamide
• Synonyms: 3-methyl-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.018023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25855014
• LogD (pH = 7.4): 1.2845186
• Log P: 2.9907684
• Molar Refractivity: 102.67 cm^3
• Polarizability: 40.867176 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.81
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5