N-ethyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 625344
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CCN1CCCC1
• InChI: InChI=1S/C25H34N4O2/c1-2-28(16-15-27-12-5-6-13-27)24(30)18-23-25(31)26-11-14-29(23)19-20-9-10-21-7-3-4-8-22(21)17-20/h3-4,7-10,17,23H,2,5-6,11-16,18-19H2,1H3,(H,26,31)
• InChIKey: CGVRNGMCSXMJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: N-ethyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• Synonyms: N-ethyl-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.265187
• LogD (pH = 7.4): 0.5830001
• Log P: 1.975923
• Molar Refractivity: 124.339 cm^3
• Polarizability: 49.48895 Å^3
• Polar Surface Area: 55.89 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: 4.36
• LOG S: -1.4
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7