N-cycloheptyl-3-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]propanamide

• ChemBase ID: 629258
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CN(CCC(=O)NC2CCCCCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-27-19-10-6-9-18(15-19)24-14-13-23(16-21(24)26)12-11-20(25)22-17-7-4-2-3-5-8-17/h6,9-10,15,17H,2-5,7-8,11-14,16H2,1H3,(H,22,25)
• InChIKey: LKNYVMOUETVUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-3-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]propanamide
• IUPAC Traditional name: N-cycloheptyl-3-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]propanamide
• Synonyms: N-cycloheptyl-3-[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.56461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3576344
• LogD (pH = 7.4): 1.9940352
• Log P: 2.0128932
• Molar Refractivity: 105.0782 cm^3
• Polarizability: 41.102688 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.44
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6