N-(1-{1-[(2S)-2-aminobutanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-methoxybenzamide

• ChemBase ID: 854156
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@@H](N)CC)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: CC[C@@H](C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc(cc1)OC)N
• InChI: InChI=1S/C20H27N5O3/c1-3-17(21)20(27)24-12-9-15(10-13-24)25-18(8-11-22-25)23-19(26)14-4-6-16(28-2)7-5-14/h4-8,11,15,17H,3,9-10,12-13,21H2,1-2H3,(H,23,26)/t17-/m0/s1
• InChIKey: HYBHANMKCJUOQU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2S)-2-aminobutanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-methoxybenzamide
• IUPAC Traditional name: N-(2-{1-[(2S)-2-aminobutanoyl]piperidin-4-yl}pyrazol-3-yl)-4-methoxybenzamide
• Synonyms: N-(1-{1-[(2S)-2-aminobutanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8386483
• LogD (pH = 7.4): -0.22888488
• Log P: 0.8454677
• Molar Refractivity: 118.3113 cm^3
• Polarizability: 40.859882 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.5
• LOG S: -3.29
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6