3-fluoro-N-(1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 396550
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: c1(n(ncc1)C1CCN(CC(=O)NC)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN5O2/c1-20-17(25)12-23-9-6-15(7-10-23)24-16(5-8-21-24)22-18(26)13-3-2-4-14(19)11-13/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,20,25)(H,22,26)
• InChIKey: NDPFFADFBPLWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-(1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 3-fluoro-N-(2-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 3-fluoro-N-(1-{1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.069044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2062429
• LogD (pH = 7.4): 0.36683494
• Log P: 0.6465065
• Molar Refractivity: 108.2192 cm^3
• Polarizability: 36.11873 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -3.08
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5