1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 541381
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(CC1)(Cn1cncc1)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C21H26FN3O2/c1-19(2)13-21(19,16-3-5-17(22)6-4-16)18(26)25-10-7-20(27,8-11-25)14-24-12-9-23-15-24/h3-6,9,12,15,27H,7-8,10-11,13-14H2,1-2H3
• InChIKey: XNLWLYILAPKPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2349331
• LogD (pH = 7.4): 1.6994243
• Log P: 1.7652017
• Molar Refractivity: 101.049 cm^3
• Polarizability: 38.798878 Å^3
• Polar Surface Area: 58.36 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: 2.14
• LOG S: -3.74
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4