N-(1-{3-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-methoxyacetamide

• ChemBase ID: 566358
• Molecular Formular: C25H27FN4O4
• Molecular Mass: 466.5046832
• Monoisotopic Mass: 466.20163358
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)N2CC(COc3c(F)cccc3)CCC2)ccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C25H27FN4O4/c1-33-17-24(31)28-20-13-27-30(15-20)21-8-4-7-19(12-21)25(32)29-11-5-6-18(14-29)16-34-23-10-3-2-9-22(23)26/h2-4,7-10,12-13,15,18H,5-6,11,14,16-17H2,1H3,(H,28,31)
• InChIKey: BIUBGPQFTKHDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{3-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-methoxyacetamide
• IUPAC Traditional name: N-(1-{3-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)-2-methoxyacetamide
• Synonyms: N-{1-[3-({3-[(2-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)phenyl]-1H-pyrazol-4-yl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7177062
• LogD (pH = 7.4): 2.717632
• Log P: 2.7177162
• Molar Refractivity: 127.5277 cm^3
• Polarizability: 47.936028 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: 2.75
• LOG S: -6.29
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7