N-(3-benzylphenyl)-4-(2-propoxyethyl)piperazine-1-carboxamide

• ChemBase ID: 551199
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(N1CCN(CC1)CCOCCC)Nc1cc(Cc2ccccc2)ccc1
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)Nc1cccc(c1)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-2-16-28-17-15-25-11-13-26(14-12-25)23(27)24-22-10-6-9-21(19-22)18-20-7-4-3-5-8-20/h3-10,19H,2,11-18H2,1H3,(H,24,27)
• InChIKey: LTPOXFBITWACEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzylphenyl)-4-(2-propoxyethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-benzylphenyl)-4-(2-propoxyethyl)piperazine-1-carboxamide
• Synonyms: N-(3-benzylphenyl)-4-(2-propoxyethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7600887
• LogD (pH = 7.4): 3.9949856
• Log P: 4.096031
• Molar Refractivity: 115.4945 cm^3
• Polarizability: 43.932686 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -5.05
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8