3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase ID: 392736
• Molecular Formular: C20H21F2N3S
• Molecular Mass: 373.4626464
• Monoisotopic Mass: 373.14242513
• SMILES: c1(c(C2CN(Cc3sc(cc3)C)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1ccc(s1)CN1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H21F2N3S/c1-13-4-6-16(26-13)12-25-8-2-3-15(11-25)20-17(10-23-24-20)14-5-7-18(21)19(22)9-14/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,23,24)
• InChIKey: FKDYOLPRZZLGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC Traditional name: 3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• Synonyms: 3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-2-thienyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.450639
• LogD (pH = 7.4): 2.6319041
• Log P: 4.864991
• Molar Refractivity: 102.4446 cm^3
• Polarizability: 39.160927 Å^3
• Polar Surface Area: 31.92 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: 4.83
• LOG S: -6.11
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4