N-(1-{1-[(2R)-2-amino-3-methylbutanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide

• ChemBase ID: 675943
• Molecular Formular: C20H26FN5O2
• Molecular Mass: 387.4511432
• Monoisotopic Mass: 387.20705332
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@H](N)C(C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CC([C@H](C(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)N)C
• InChI: InChI=1S/C20H26FN5O2/c1-13(2)18(22)20(28)25-10-7-16(8-11-25)26-17(6-9-23-26)24-19(27)14-4-3-5-15(21)12-14/h3-6,9,12-13,16,18H,7-8,10-11,22H2,1-2H3,(H,24,27)/t18-/m1/s1
• InChIKey: IDICVGHHQLWKIG-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2R)-2-amino-3-methylbutanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide
• IUPAC Traditional name: N-(2-{1-[(2R)-2-amino-3-methylbutanoyl]piperidin-4-yl}pyrazol-3-yl)-3-fluorobenzamide
• Synonyms: 3-fluoro-N-[1-(1-D-valylpiperidin-4-yl)-1H-pyrazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2085788
• LogD (pH = 7.4): 0.37613398
• Log P: 1.5108137
• Molar Refractivity: 116.5361 cm^3
• Polarizability: 39.860977 Å^3
• Polar Surface Area: 93.25 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: 1.98
• LOG S: -3.72
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5