N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

• ChemBase ID: 432799
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCC(CC1)OCc1ccccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C27H30N4O4/c32-25(22-9-5-2-6-10-22)11-12-26(33)29-23-17-28-31(18-23)19-27(34)30-15-13-24(14-16-30)35-20-21-7-3-1-4-8-21/h1-10,17-18,24H,11-16,19-20H2,(H,29,33)
• InChIKey: PSLJEBHAGZPLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• IUPAC Traditional name: N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• Synonyms: N-(1-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0219529
• LogD (pH = 7.4): 2.021954
• Log P: 2.02197
• Molar Refractivity: 145.3231 cm^3
• Polarizability: 50.848454 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.29
• LOG S: -5.64
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 10