2-methoxy-N-(1-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 583807
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: n1(ncc(c1)NC(=O)COC)c1ccc(C(=O)N2C(CCOC)CCCC2)cc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)COC
• InChI: InChI=1S/C21H28N4O4/c1-28-12-10-18-5-3-4-11-24(18)21(27)16-6-8-19(9-7-16)25-14-17(13-22-25)23-20(26)15-29-2/h6-9,13-14,18H,3-5,10-12,15H2,1-2H3,(H,23,26)
• InChIKey: HMWWSRMRMIWEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-(1-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-methoxy-N-(1-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)acetamide
• Synonyms: 2-methoxy-N-[1-(4-{[2-(2-methoxyethyl)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.343753
• LogD (pH = 7.4): 1.3436788
• Log P: 1.343763
• Molar Refractivity: 112.329 cm^3
• Polarizability: 42.366394 Å^3
• Polar Surface Area: 85.69 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: 1.64
• LOG S: -4.41
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6