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

• ChemBase ID: 318593
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CN(CCC(=O)NC2CCCCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)CCC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-26-18-9-7-17(8-10-18)23-14-13-22(15-20(23)25)12-11-19(24)21-16-5-3-2-4-6-16/h7-10,16H,2-6,11-15H2,1H3,(H,21,24)
• InChIKey: QQFCQHJQTCKPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.542494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8841356
• LogD (pH = 7.4): 1.5478355
• Log P: 1.5683246
• Molar Refractivity: 100.4772 cm^3
• Polarizability: 39.26203 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: 2.13
• LOG S: -3.64
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6