1-[(4-phenoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase ID: 658722
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(CCN(Cc2ccc(Oc3ccccc3)cc2)CC1)C1CCNC1
• Canonical SMILES: C1NCC(C1)N1CCN(CC1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-2-4-20(5-3-1)25-21-8-6-18(7-9-21)17-23-12-14-24(15-13-23)19-10-11-22-16-19/h1-9,19,22H,10-17H2
• InChIKey: QYELNGUJJLORJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-phenoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC Traditional name: 1-[(4-phenoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• Synonyms: 1-(4-phenoxybenzyl)-4-pyrrolidin-3-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5143719
• LogD (pH = 7.4): -0.5917845
• Log P: 2.8458478
• Molar Refractivity: 102.1826 cm^3
• Polarizability: 40.396946 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -2.73
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 5