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

• ChemBase ID: 626318
• Molecular Formular: C22H26N4O5
• Molecular Mass: 426.46564
• Monoisotopic Mass: 426.19031995
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(n2c(NC(=O)c3c(OC)cccc3)ccn2)CC1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H26N4O5/c1-15-20(31-14-13-30-15)22(28)25-11-8-16(9-12-25)26-19(7-10-23-26)24-21(27)17-5-3-4-6-18(17)29-2/h3-7,10,16H,8-9,11-14H2,1-2H3,(H,24,27)
• InChIKey: FGMNLWVNQJBFOT-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}benzamide
• IUPAC Traditional name: 2-methoxy-N-{2-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-methoxy-N-(1-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291686
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4519327
• LogD (pH = 7.4): 0.45200154
• Log P: 0.45200294
• Molar Refractivity: 127.879 cm^3
• Polarizability: 43.474117 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.62
• LOG S: -5.6
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 4