3-(3-methylthiophene-2-carbonyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

• ChemBase ID: 475712
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(C(=O)C2CN(CCCn3nccc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C17H23N3OS/c1-14-6-12-22-17(14)16(21)15-5-2-8-19(13-15)9-4-11-20-10-3-7-18-20/h3,6-7,10,12,15H,2,4-5,8-9,11,13H2,1H3
• InChIKey: CUHUIAOEPCPQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylthiophene-2-carbonyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 3-(3-methylthiophene-2-carbonyl)-1-[3-(pyrazol-1-yl)propyl]piperidine
• Synonyms: (3-methyl-2-thienyl){1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58311
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.017698677
• LogD (pH = 7.4): 1.7698202
• Log P: 2.88927
• Molar Refractivity: 101.822 cm^3
• Polarizability: 34.499966 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -3.07
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6