1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclohexan-1-ol

• ChemBase ID: 400216
• Molecular Formular: C22H32FN3O2
• Molecular Mass: 389.5067832
• Monoisotopic Mass: 389.2478555
• SMILES: N1(C(=O)C2(O)CCCCC2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C1(O)CCCCC1
• InChI: InChI=1S/C22H32FN3O2/c23-18-6-8-19(9-7-18)24-13-15-25(16-14-24)20-5-4-12-26(17-20)21(27)22(28)10-2-1-3-11-22/h6-9,20,28H,1-5,10-17H2
• InChIKey: FTFWJQOTROBPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclohexan-1-ol
• IUPAC Traditional name: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclohexan-1-ol
• Synonyms: 1-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1144577
• LogD (pH = 7.4): 2.7000988
• Log P: 2.9923842
• Molar Refractivity: 109.0108 cm^3
• Polarizability: 41.766354 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -4.18
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3