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

• ChemBase ID: 830080
• Molecular Formular: C21H23FN4O4
• Molecular Mass: 414.4301232
• Monoisotopic Mass: 414.17033346
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(n2c(NC(=O)c3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H23FN4O4/c1-14-19(30-12-11-29-14)21(28)25-9-6-17(7-10-25)26-18(5-8-23-26)24-20(27)15-3-2-4-16(22)13-15/h2-5,8,13,17H,6-7,9-12H2,1H3,(H,24,27)
• InChIKey: ALYALMWCTGMGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.77
• LOG S: -6.01
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 0.75230545
• LogD (pH = 7.4): 0.7523744
• Log P: 0.75237614
• Molar Refractivity: 121.6322 cm^3
• Polarizability: 40.6586 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.07117
• H Acceptors: 5
• H Donor: 1