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

• ChemBase ID: 480751
• Molecular Formular: C20H23N3S
• Molecular Mass: 337.48172
• Monoisotopic Mass: 337.16126875
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(ccs2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccsc1CN1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H23N3S/c1-15-9-12-24-19(15)14-23-10-7-17(8-11-23)20-18(13-21-22-20)16-5-3-2-4-6-16/h2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,21,22)
• InChIKey: KICPEHIUEFRVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.018881
• LogD (pH = 7.4): 2.2995636
• Log P: 4.4055915
• Molar Refractivity: 102.0955 cm^3
• Polarizability: 39.8963 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: 4.35
• LOG S: -5.18
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4