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

• ChemBase ID: 789066
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NC1CCCCCC1
• InChI: InChI=1S/C24H31N3O2/c28-23(26-21-9-3-1-2-4-10-21)16-22-24(29)25-13-14-27(22)17-18-11-12-19-7-5-6-8-20(19)15-18/h5-8,11-12,15,21-22H,1-4,9-10,13-14,16-17H2,(H,25,29)(H,26,28)
• InChIKey: UFZRUDBBBWCQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0399585
• LogD (pH = 7.4): 3.144243
• Log P: 3.2148361
• Molar Refractivity: 114.7488 cm^3
• Polarizability: 46.120735 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.66
• LOG S: -3.24
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5