1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase ID: 865392
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H25N3OS/c1-16-10-12-27-22(16)21(26)18-9-6-11-25(14-18)15-19-13-24(2)23-20(19)17-7-4-3-5-8-17/h3-5,7-8,10,12-13,18H,6,9,11,14-15H2,1-2H3
• InChIKey: KSORGAHSMHRMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: {1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578463
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.294456
• LogD (pH = 7.4): 4.0611587
• Log P: 4.785138
• Molar Refractivity: 122.2444 cm^3
• Polarizability: 43.618576 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: 4.32
• LOG S: -4.29
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5