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

• ChemBase ID: 373534
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(OC)ccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c1-33-23-11-6-10-21(19-23)26(32)29-17-14-22(15-18-29)30-24(13-16-27-30)28-25(31)12-5-9-20-7-3-2-4-8-20/h2-4,6-8,10-11,13,16,19,22H,5,9,12,14-15,17-18H2,1H3,(H,28,31)
• InChIKey: USGSHZQETCIBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4017131
• LogD (pH = 7.4): 3.4017868
• Log P: 3.401788
• Molar Refractivity: 139.8576 cm^3
• Polarizability: 48.71809 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: 2.86
• LOG S: -7.16
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7