N-{1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 658202
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2c3OCOc3ccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc2c1OCO2)CCCc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c31-25(11-4-8-20-6-2-1-3-7-20)28-24-12-15-27-30(24)22-13-16-29(17-14-22)18-21-9-5-10-23-26(21)33-19-32-23/h1-3,5-7,9-10,12,15,22H,4,8,11,13-14,16-19H2,(H,28,31)
• InChIKey: GBNMIQPZFPAESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.52589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.480145
• LogD (pH = 7.4): 3.2257204
• Log P: 3.826097
• Molar Refractivity: 138.8322 cm^3
• Polarizability: 49.116188 Å^3
• Polar Surface Area: 68.62 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: 3.57
• LOG S: -6.0
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8