4-phenyl-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase ID: 757963
• Molecular Formular: C23H32N4OS
• Molecular Mass: 412.59138
• Monoisotopic Mass: 412.22968266
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCSCC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCSCC1)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4OS/c28-23(8-4-7-19-5-2-1-3-6-19)25-22-9-14-24-27(22)21-10-15-26(16-11-21)20-12-17-29-18-13-20/h1-3,5-6,9,14,20-21H,4,7-8,10-13,15-18H2,(H,25,28)
• InChIKey: BTBXIPWWKIYMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC Traditional name: 4-phenyl-N-{2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl}butanamide
• Synonyms: 4-phenyl-N-{1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07785188
• LogD (pH = 7.4): 1.1252639
• Log P: 3.3310509
• Molar Refractivity: 132.9058 cm^3
• Polarizability: 46.764683 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -6.43
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7