1-(4-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 670020
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H25N3OS/c1-16(26)21-12-18(15-27-21)14-25-9-7-19(8-10-25)22-20(13-23-24-22)11-17-5-3-2-4-6-17/h2-6,12-13,15,19H,7-11,14H2,1H3,(H,23,24)
• InChIKey: XXSDTKLTFUFWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.682238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0120258
• LogD (pH = 7.4): 3.5999227
• Log P: 3.894386
• Molar Refractivity: 112.0581 cm^3
• Polarizability: 42.25441 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -3.49
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6