4-(1-aminocyclopropanecarbonyl)-5-benzyl-1-(3-phenylphenyl)piperazin-2-one

• ChemBase ID: 332430
• Molecular Formular: C27H27N3O2
• Molecular Mass: 425.52218
• Monoisotopic Mass: 425.21032712
• SMILES: N1(C(=O)C2(CC2)N)C(CN(C(=O)C1)c1cc(c2ccccc2)ccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(C(CN1c1cccc(c1)c1ccccc1)Cc1ccccc1)C(=O)C1(N)CC1
• InChI: InChI=1S/C27H27N3O2/c28-27(14-15-27)26(32)30-19-25(31)29(18-24(30)16-20-8-3-1-4-9-20)23-13-7-12-22(17-23)21-10-5-2-6-11-21/h1-13,17,24H,14-16,18-19,28H2
• InChIKey: MQULDFTZTCOLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminocyclopropanecarbonyl)-5-benzyl-1-(3-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(1-aminocyclopropanecarbonyl)-5-benzyl-1-(3-phenylphenyl)piperazin-2-one
• Synonyms: 4-[(1-aminocyclopropyl)carbonyl]-5-benzyl-1-(3-biphenylyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.286681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1471485
• LogD (pH = 7.4): 2.841617
• Log P: 3.5115988
• Molar Refractivity: 124.5528 cm^3
• Polarizability: 49.96512 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -5.44
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5