3-(4-cyclohexanecarbonylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 477984
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: C(=O)(N1CCN(CCC(=O)NCc2sccc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(NCc1cccs1)CCN1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C19H29N3O2S/c23-18(20-15-17-7-4-14-25-17)8-9-21-10-12-22(13-11-21)19(24)16-5-2-1-3-6-16/h4,7,14,16H,1-3,5-6,8-13,15H2,(H,20,23)
• InChIKey: ACQGNXMBTLAOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclohexanecarbonylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(4-cyclohexanecarbonylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 3-[4-(cyclohexylcarbonyl)piperazin-1-yl]-N-(2-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53130925
• LogD (pH = 7.4): 1.9668754
• Log P: 2.1467695
• Molar Refractivity: 100.517 cm^3
• Polarizability: 39.097855 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.16
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6