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

• ChemBase ID: 376807
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)OCC)NC(=O)CCCc1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-2-33-25-13-11-23(12-14-25)21-30-19-16-24(17-20-30)31-26(15-18-28-31)29-27(32)10-6-9-22-7-4-3-5-8-22/h3-5,7-8,11-15,18,24H,2,6,9-10,16-17,19-21H2,1H3,(H,29,32)
• InChIKey: OFCDDIMWEULZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6403624
• LogD (pH = 7.4): 3.4087186
• Log P: 4.4020004
• Molar Refractivity: 144.2771 cm^3
• Polarizability: 51.021942 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.45
• LOG S: -6.76
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8