N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 529699
• Molecular Formular: C24H37FN4O2
• Molecular Mass: 432.5745832
• Monoisotopic Mass: 432.29005466
• SMILES: N1(C(=O)CCC1)CCC(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCN1CCCC1=O)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H37FN4O2/c1-26(2)15-16-29(24(31)11-14-28-13-6-10-23(28)30)18-20-7-5-12-27(17-20)19-21-8-3-4-9-22(21)25/h3-4,8-9,20H,5-7,10-19H2,1-2H3
• InChIKey: XWNBZNJRIQEWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3-(2-oxo-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.9607377
• LogD (pH = 7.4): -0.43608025
• Log P: 1.4142555
• Molar Refractivity: 122.5726 cm^3
• Polarizability: 47.143013 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -0.29
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 9