N-cycloheptyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 363891
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-16-13-17(9-10-20(16)28-2)15-25-12-11-23-22(27)19(25)14-21(26)24-18-7-5-3-4-6-8-18/h9-10,13,18-19H,3-8,11-12,14-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: OJTCALGJHQDKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cycloheptyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cycloheptyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.16733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7684541
• LogD (pH = 7.4): 2.5520012
• Log P: 2.5811095
• Molar Refractivity: 109.803 cm^3
• Polarizability: 42.87663 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: 3.91
• LOG S: -2.64
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5