1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-6-methoxyhexan-1-one

• ChemBase ID: 575879
• Molecular Formular: C18H27FN2O2
• Molecular Mass: 322.4175832
• Monoisotopic Mass: 322.20565633
• SMILES: N1(C(=O)CCCCCOC)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCCCCCC(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H27FN2O2/c1-23-13-4-2-3-8-18(22)21-11-9-20(10-12-21)15-16-6-5-7-17(19)14-16/h5-7,14H,2-4,8-13,15H2,1H3
• InChIKey: KZSOADQPZDZLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-6-methoxyhexan-1-one
• IUPAC Traditional name: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-6-methoxyhexan-1-one
• Synonyms: 1-(3-fluorobenzyl)-4-(6-methoxyhexanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4844732
• LogD (pH = 7.4): 2.3367114
• Log P: 2.3720481
• Molar Refractivity: 90.2482 cm^3
• Polarizability: 34.780113 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.32
• LOG S: -3.53
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8