2-methoxy-N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase ID: 689633
• Molecular Formular: C23H28N4O5
• Molecular Mass: 440.49222
• Monoisotopic Mass: 440.20597002
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(n2c(NC(=O)C(c3ccccc3)OC)ccn2)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C23H28N4O5/c1-16-20(32-15-14-31-16)23(29)26-12-9-18(10-13-26)27-19(8-11-24-27)25-22(28)21(30-2)17-6-4-3-5-7-17/h3-8,11,18,21H,9-10,12-15H2,1-2H3,(H,25,28)
• InChIKey: NMCQUBIXOULWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC Traditional name: 2-methoxy-N-{2-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• Synonyms: 2-methoxy-N-(1-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.51773757
• LogD (pH = 7.4): 0.51780474
• Log P: 0.51780766
• Molar Refractivity: 131.5566 cm^3
• Polarizability: 45.339577 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.46
• LOG S: -5.57
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 5