N-cycloheptyl-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 521049
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-27-19-11-7-6-8-16(19)15-24-13-12-22-21(26)18(24)14-20(25)23-17-9-4-2-3-5-10-17/h6-8,11,17-18H,2-5,9-10,12-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: XQMVKJQCHWMJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cycloheptyl-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cycloheptyl-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4647924
• LogD (pH = 7.4): 2.0515304
• Log P: 2.0676882
• Molar Refractivity: 104.7618 cm^3
• Polarizability: 41.112354 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -1.69
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5