(1s,4s)-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}cyclohexan-1-ol

• ChemBase ID: 732939
• Molecular Formular: C20H28FNO2
• Molecular Mass: 333.4402232
• Monoisotopic Mass: 333.21040736
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H28FNO2/c21-18-9-5-15(6-10-18)3-4-16-2-1-13-22(14-16)20(24)17-7-11-19(23)12-8-17/h5-6,9-10,16-17,19,23H,1-4,7-8,11-14H2/t16?,17-,19+
• InChIKey: FRFBCWFICCZYHA-FGQQEBQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}cyclohexan-1-ol
• Synonyms: cis-4-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5248272
• LogD (pH = 7.4): 3.5248296
• Log P: 3.5248296
• Molar Refractivity: 93.258 cm^3
• Polarizability: 36.06044 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.6
• LOG S: -4.71
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4