1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(pyrrolidin-3-yl)ethan-1-one

• ChemBase ID: 652579
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)CC2CNCC2)CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CC1CCNC1
• InChI: InChI=1S/C17H25N3O2/c1-22-16-4-2-3-15(12-16)19-7-9-20(10-8-19)17(21)11-14-5-6-18-13-14/h2-4,12,14,18H,5-11,13H2,1H3
• InChIKey: SDCKUBQPNCTJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(pyrrolidin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(pyrrolidin-3-yl)ethanone
• Synonyms: 1-(3-methoxyphenyl)-4-(pyrrolidin-3-ylacetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.317845
• LogD (pH = 7.4): -2.2250967
• Log P: 0.92319673
• Molar Refractivity: 87.5998 cm^3
• Polarizability: 33.678158 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -2.16
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4