2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[1-(propan-2-yl)piperidin-4-yl]ethyl}acetamide

• ChemBase ID: 706538
• Molecular Formular: C27H38N4O2
• Molecular Mass: 450.61622
• Monoisotopic Mass: 450.29947648
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1CCN(CC1)C(C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C27H38N4O2/c1-20(2)30-14-10-21(11-15-30)9-12-28-26(32)18-25-27(33)29-13-16-31(25)19-22-7-8-23-5-3-4-6-24(23)17-22/h3-8,17,20-21,25H,9-16,18-19H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: VXDUYCDTQBUPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[1-(propan-2-yl)piperidin-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-[2-(1-isopropylpiperidin-4-yl)ethyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[2-(1-isopropyl-4-piperidinyl)ethyl]-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.297283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0952942
• LogD (pH = 7.4): 0.029884912
• Log P: 2.5984018
• Molar Refractivity: 133.2481 cm^3
• Polarizability: 53.17984 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.12
• LOG S: -2.67
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7