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

• ChemBase ID: 655936
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: N1(C(=O)C2(O)CCCC2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C1(O)CCCC1
• InChI: InChI=1S/C21H30FN3O2/c22-17-5-7-18(8-6-17)23-12-14-24(15-13-23)19-4-3-11-25(16-19)20(26)21(27)9-1-2-10-21/h5-8,19,27H,1-4,9-16H2
• InChIKey: FBYBBURAYIJSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66988903
• LogD (pH = 7.4): 2.25553
• Log P: 2.5478156
• Molar Refractivity: 104.4098 cm^3
• Polarizability: 39.92923 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: 1.94
• LOG S: -3.59
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3