1-[3-(4-fluorophenoxy)propyl]-4-[1-(propan-2-yl)pyrrolidine-3-carbonyl]piperazine

• ChemBase ID: 455160
• Molecular Formular: C21H32FN3O2
• Molecular Mass: 377.4960832
• Monoisotopic Mass: 377.2478555
• SMILES: C(=O)(C1CN(CC1)C(C)C)N1CCN(CC1)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)C(=O)C1CCN(C1)C(C)C
• InChI: InChI=1S/C21H32FN3O2/c1-17(2)25-10-8-18(16-25)21(26)24-13-11-23(12-14-24)9-3-15-27-20-6-4-19(22)5-7-20/h4-7,17-18H,3,8-16H2,1-2H3
• InChIKey: RGVDYWASFURDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenoxy)propyl]-4-[1-(propan-2-yl)pyrrolidine-3-carbonyl]piperazine
• IUPAC Traditional name: 1-[3-(4-fluorophenoxy)propyl]-4-(1-isopropylpyrrolidine-3-carbonyl)piperazine
• Synonyms: 1-[3-(4-fluorophenoxy)propyl]-4-[(1-isopropylpyrrolidin-3-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8121371
• LogD (pH = 7.4): -0.3143433
• Log P: 2.0822423
• Molar Refractivity: 106.0821 cm^3
• Polarizability: 41.08839 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -4.58
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7