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

• ChemBase ID: 396996
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(n(ncc1)C1CCN(CC1)C(COC)C)NC(=O)CCCc1ccccc1
• Canonical SMILES: COCC(N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C22H32N4O2/c1-18(17-28-2)25-15-12-20(13-16-25)26-21(11-14-23-26)24-22(27)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11,14,18,20H,6,9-10,12-13,15-17H2,1-2H3,(H,24,27)
• InChIKey: MTMBAGVWXZVJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2993295
• LogD (pH = 7.4): 1.3380986
• Log P: 2.84799
• Molar Refractivity: 123.915 cm^3
• Polarizability: 43.27866 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -5.0
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8