3-phenoxy-N-{1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 316832
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: c1(n(ncc1)C1CCN(Cc2nccs2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nccs1)CCOc1ccccc1
• InChI: InChI=1S/C21H25N5O2S/c27-20(9-14-28-18-4-2-1-3-5-18)24-19-6-10-23-26(19)17-7-12-25(13-8-17)16-21-22-11-15-29-21/h1-6,10-11,15,17H,7-9,12-14,16H2,(H,24,27)
• InChIKey: AYBNZKMRNGXLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42810062
• LogD (pH = 7.4): 1.8112975
• Log P: 1.965262
• Molar Refractivity: 124.3383 cm^3
• Polarizability: 43.283234 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -4.86
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8