3-phenoxy-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 705083
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCSCC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCSCC1)CCOc1ccccc1
• InChI: InChI=1S/C22H30N4O2S/c27-22(9-15-28-20-4-2-1-3-5-20)24-21-6-12-23-26(21)19-7-13-25(14-8-19)18-10-16-29-17-11-18/h1-6,12,18-19H,7-11,13-17H2,(H,24,27)
• InChIKey: FYYWRMJJYXQDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.047402
• LogD (pH = 7.4): 0.15575482
• Log P: 2.36149
• Molar Refractivity: 129.6434 cm^3
• Polarizability: 45.597168 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -5.71
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7