(1s,4s)-4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]cyclohexan-1-ol

• ChemBase ID: 543835
• Molecular Formular: C19H26FNO3
• Molecular Mass: 335.4130432
• Monoisotopic Mass: 335.18967192
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H26FNO3/c20-16-5-9-18(10-6-16)24-13-14-2-1-11-21(12-14)19(23)15-3-7-17(22)8-4-15/h5-6,9-10,14-15,17,22H,1-4,7-8,11-13H2/t14?,15-,17+
• InChIKey: VROOGVKTXGHINK-YHKVIRHGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4409158
• LogD (pH = 7.4): 2.440918
• Log P: 2.4409182
• Molar Refractivity: 90.0508 cm^3
• Polarizability: 34.99725 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.99
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4