N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase ID: 839031
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-20-18-21(8-9-24(20)32-2)19-29-15-11-22(12-16-29)30-25(10-14-27-30)28-26(31)13-17-33-23-6-4-3-5-7-23/h3-10,14,18,22H,11-13,15-17,19H2,1-2H3,(H,28,31)
• InChIKey: PJSGJCDZKKZHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide
• IUPAC Traditional name: N-(2-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• Synonyms: N-{1-[1-(4-methoxy-3-methylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469349
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.73440605
• LogD (pH = 7.4): 2.4897735
• Log P: 3.589053
• Molar Refractivity: 141.3073 cm^3
• Polarizability: 49.772156 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.87
• LOG S: -6.11
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8