1-(2,2-difluorocyclopropanecarbonyl)-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 428694
• Molecular Formular: C19H21F2N3O2
• Molecular Mass: 361.3857464
• Monoisotopic Mass: 361.16018337
• SMILES: C1(C(C1)(F)F)C(=O)N1CCC(c2c(c3cc(OC)ccc3)cn[nH]2)CC1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1CC1(F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-26-14-4-2-3-13(9-14)15-11-22-23-17(15)12-5-7-24(8-6-12)18(25)16-10-19(16,20)21/h2-4,9,11-12,16H,5-8,10H2,1H3,(H,22,23)
• InChIKey: CBQFJORKKOQLBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluorocyclopropanecarbonyl)-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2,2-difluorocyclopropanecarbonyl)-4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[(2,2-difluorocyclopropyl)carbonyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.330843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.975234
• LogD (pH = 7.4): 1.9752985
• Log P: 1.9752998
• Molar Refractivity: 94.0168 cm^3
• Polarizability: 36.344734 Å^3
• Polar Surface Area: 58.22 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: 1.73
• LOG S: -3.31
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4