(1r,4r)-4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}cyclohexan-1-ol

• ChemBase ID: 495354
• Molecular Formular: C17H25FN2O
• Molecular Mass: 292.3916032
• Monoisotopic Mass: 292.19509165
• SMILES: N1(c2ccc(cc2)F)CCN(C[C@@H]2CC[C@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O/c18-15-3-5-16(6-4-15)20-11-9-19(10-12-20)13-14-1-7-17(21)8-2-14/h3-6,14,17,21H,1-2,7-13H2/t14-,17-
• InChIKey: MGFIBHYMWAXWHO-CZIWCDLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}cyclohexan-1-ol
• Synonyms: trans-4-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.082466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26663977
• LogD (pH = 7.4): 1.4202893
• Log P: 2.798676
• Molar Refractivity: 84.1676 cm^3
• Polarizability: 32.06458 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.4
• LOG S: -3.35
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3