1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one

• ChemBase ID: 496034
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)c2ccc(CN3CCCC3)cc2)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C22H25N3O2/c26-21-17-24(14-15-25(21)20-6-2-1-3-7-20)22(27)19-10-8-18(9-11-19)16-23-12-4-5-13-23/h1-3,6-11H,4-5,12-17H2
• InChIKey: LBFQSEUOBKUUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one
• Synonyms: 1-phenyl-4-[4-(1-pyrrolidinylmethyl)benzoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291841
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0157241
• LogD (pH = 7.4): 0.5387039
• Log P: 2.2232587
• Molar Refractivity: 106.5223 cm^3
• Polarizability: 40.589256 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.13
• LOG S: -2.81
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4