N-{1-[1-(3-methoxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 536261
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCOC)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-28-16-12-21(27)24-14-10-18(11-15-24)25-19(9-13-22-25)23-20(26)8-7-17-5-3-2-4-6-17/h2-6,9,13,18H,7-8,10-12,14-16H2,1H3,(H,23,26)
• InChIKey: YJFNBCANTAMBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-methoxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{2-[1-(3-methoxypropanoyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: N-{1-[1-(3-methoxypropanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3235327
• LogD (pH = 7.4): 1.3236061
• Log P: 1.3236074
• Molar Refractivity: 119.2757 cm^3
• Polarizability: 41.209476 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -4.99
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7