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

• ChemBase ID: 420419
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCN1CCCC1
• InChI: InChI=1S/C23H30N4O2/c28-22(24-9-13-26-11-3-4-12-26)16-21-23(29)25-10-14-27(21)17-18-7-8-19-5-1-2-6-20(19)15-18/h1-2,5-8,15,21H,3-4,9-14,16-17H2,(H,24,28)(H,25,29)
• InChIKey: RRCLLTPYDCXVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.25951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.770039
• LogD (pH = 7.4): 0.12831622
• Log P: 1.3954389
• Molar Refractivity: 114.6937 cm^3
• Polarizability: 45.798534 Å^3
• Polar Surface Area: 64.68 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -1.23
• Polar Surface Area: 64.68 Å^2