N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 764693
• Molecular Formular: C24H34N4O4
• Molecular Mass: 442.55116
• Monoisotopic Mass: 442.25800559
• SMILES: C1(=O)N(CC(=O)N2CCC(CC2)CCC(=O)NC2CN(Cc3ccccc3)CC2)CCO1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C24H34N4O4/c29-22(25-21-10-11-26(17-21)16-20-4-2-1-3-5-20)7-6-19-8-12-27(13-9-19)23(30)18-28-14-15-32-24(28)31/h1-5,19,21H,6-18H2,(H,25,29)
• InChIKey: KRMOYZPVQPVOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.770343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9041275
• LogD (pH = 7.4): -0.13150072
• Log P: 0.7975566
• Molar Refractivity: 121.0893 cm^3
• Polarizability: 47.153606 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -2.81
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 8