4-(2-oxopyrrolidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]butanamide

• ChemBase ID: 496109
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CCC1)CCCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCCN1CCCC1=O
• InChI: InChI=1S/C21H31N3O2/c25-20(10-5-14-24-15-6-11-21(24)26)22-19-9-4-13-23(17-19)16-12-18-7-2-1-3-8-18/h1-3,7-8,19H,4-6,9-17H2,(H,22,25)
• InChIKey: WBDKMEORFGWIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopyrrolidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]butanamide
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]butanamide
• Synonyms: 4-(2-oxo-1-pyrrolidinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.908726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2895546
• LogD (pH = 7.4): 0.4663692
• Log P: 1.5618008
• Molar Refractivity: 104.0104 cm^3
• Polarizability: 40.36038 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -2.39
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8