N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase ID: 717801
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CC(C1)CNC(=O)CN1CCC(CC1)c1ccccc1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-27-12-11-24-15-17(13-21(24)26)14-22-20(25)16-23-9-7-19(8-10-23)18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3,(H,22,25)
• InChIKey: XRHNEPNYYIQODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• Synonyms: N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-2-(4-phenyl-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.659757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6575491
• LogD (pH = 7.4): 0.021220168
• Log P: 0.4415947
• Molar Refractivity: 105.8155 cm^3
• Polarizability: 41.05493 Å^3
• Polar Surface Area: 61.88 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: 1.2
• LOG S: -2.95
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8