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

• ChemBase ID: 501023
• Molecular Formular: C18H27N3S
• Molecular Mass: 317.49208
• Monoisotopic Mass: 317.19256888
• SMILES: c1(c(C2CN(Cc3sc(cc3)C)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H27N3S/c1-13(2)9-16-10-19-20-18(16)15-5-4-8-21(11-15)12-17-7-6-14(3)22-17/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,19,20)
• InChIKey: YCRYMKJIMDMTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.36763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2491431
• LogD (pH = 7.4): 2.5703292
• Log P: 4.6219397
• Molar Refractivity: 95.6674 cm^3
• Polarizability: 36.196663 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.87
• LOG S: -4.44
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4