3-(3-methylthiophene-2-carbonyl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 327539
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: c1(C(=O)C2CN(Cc3cc(n4nccc4)ccc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H23N3OS/c1-16-8-12-26-21(16)20(25)18-6-3-10-23(15-18)14-17-5-2-7-19(13-17)24-11-4-9-22-24/h2,4-5,7-9,11-13,18H,3,6,10,14-15H2,1H3
• InChIKey: VKIASFLWSXDLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578492
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9500622
• LogD (pH = 7.4): 3.7134092
• Log P: 4.410021
• Molar Refractivity: 106.9385 cm^3
• Polarizability: 41.166157 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.46
• LOG S: -4.42
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5