N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 640495
• Molecular Formular: C25H35FN4O
• Molecular Mass: 426.5700032
• Monoisotopic Mass: 426.27948998
• SMILES: n1c2c(F)cccc2ccc1CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C25H35FN4O/c1-2-30-14-4-6-22(30)17-27-24(31)11-8-19-12-15-29(16-13-19)18-21-10-9-20-5-3-7-23(26)25(20)28-21/h3,5,7,9-10,19,22H,2,4,6,8,11-18H2,1H3,(H,27,31)
• InChIKey: NCDHKELAJMIGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(8-fluoro-2-quinolinyl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.91212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0638473
• LogD (pH = 7.4): 1.3098539
• Log P: 3.2605023
• Molar Refractivity: 122.472 cm^3
• Polarizability: 48.871185 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -3.56
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7