1-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-(piperidin-1-yl)propan-1-one

• ChemBase ID: 599193
• Molecular Formular: C21H32FN3O2
• Molecular Mass: 377.4960832
• Monoisotopic Mass: 377.2478555
• SMILES: N1(C(=O)CCN2CCCCC2)CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C21H32FN3O2/c22-19-6-4-18(5-7-19)16-24-13-14-25(17-20(24)9-15-26)21(27)8-12-23-10-2-1-3-11-23/h4-7,20,26H,1-3,8-17H2
• InChIKey: ULCGUGCVYVZAOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-(piperidin-1-yl)propan-1-one
• Synonyms: 2-{1-(4-fluorobenzyl)-4-[3-(1-piperidinyl)propanoyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8611681
• LogD (pH = 7.4): -0.4303788
• Log P: 1.5398606
• Molar Refractivity: 106.2367 cm^3
• Polarizability: 41.02873 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.75
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7