3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase ID: 331549
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCCN2CCCCC2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCCN1CCCCC1
• InChI: InChI=1S/C25H33N3O2/c29-23(26-15-18-28-16-4-1-5-17-28)11-13-25(14-12-24(30)27-25)19-21-9-6-8-20-7-2-3-10-22(20)21/h2-3,6-10H,1,4-5,11-19H2,(H,26,29)(H,27,30)
• InChIKey: WCHHAGYECNZCOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• Synonyms: 3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1-piperidinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12682417
• LogD (pH = 7.4): 1.6338847
• Log P: 2.6959388
• Molar Refractivity: 120.0545 cm^3
• Polarizability: 47.968517 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -2.45
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8