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

• ChemBase ID: 523127
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@H](N)C(C)C)CC1)NC(=O)c1ccccc1
• Canonical SMILES: CC([C@H](C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1)N)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)18(21)20(27)24-12-9-16(10-13-24)25-17(8-11-22-25)23-19(26)15-6-4-3-5-7-15/h3-8,11,14,16,18H,9-10,12-13,21H2,1-2H3,(H,23,26)/t18-/m1/s1
• InChIKey: FXJLWWLOTAYKHO-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.351281
• LogD (pH = 7.4): 0.23343223
• Log P: 1.3681117
• Molar Refractivity: 116.3197 cm^3
• Polarizability: 40.170433 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: 1.73
• LOG S: -3.37
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5