N-{1-[1-(1-methoxypropan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 415681
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)C(COC)C)NC(=O)CCc1ccccc1
• Canonical SMILES: COCC(N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-17(16-27-2)24-14-11-19(12-15-24)25-20(10-13-22-25)23-21(26)9-8-18-6-4-3-5-7-18/h3-7,10,13,17,19H,8-9,11-12,14-16H2,1-2H3,(H,23,26)
• InChIKey: XSSMNAMRRKEGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74389386
• LogD (pH = 7.4): 0.8935374
• Log P: 2.4034214
• Molar Refractivity: 119.314 cm^3
• Polarizability: 41.43649 Å^3
• Polar Surface Area: 59.39 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: 2.19
• LOG S: -4.89
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7