3-(3-methylthiophene-2-carbonyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase ID: 339349
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: c1(C(=O)C2CN(Cc3n[nH]c(c3)C(C)C)CCC2)c(ccs1)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCCC(C1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C18H25N3OS/c1-12(2)16-9-15(19-20-16)11-21-7-4-5-14(10-21)17(22)18-13(3)6-8-23-18/h6,8-9,12,14H,4-5,7,10-11H2,1-3H3,(H,19,20)
• InChIKey: PLAQKQHDPRQZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylthiophene-2-carbonyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: {1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.167515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7910597
• LogD (pH = 7.4): 3.7495077
• Log P: 3.7969148
• Molar Refractivity: 95.8873 cm^3
• Polarizability: 36.337822 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -4.09
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4