N-(1-{1-[(2S)-2-amino-3-hydroxypropanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide

• ChemBase ID: 401271
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@@H](N)CO)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC)N
• InChI: InChI=1S/C19H25N5O4/c1-28-16-5-3-2-4-14(16)18(26)22-17-6-9-21-24(17)13-7-10-23(11-8-13)19(27)15(20)12-25/h2-6,9,13,15,25H,7-8,10-12,20H2,1H3,(H,22,26)/t15-/m0/s1
• InChIKey: ZKEXTZBSSOQYJD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2S)-2-amino-3-hydroxypropanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide
• IUPAC Traditional name: N-(2-{1-[(2S)-2-amino-3-hydroxypropanoyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxybenzamide
• Synonyms: 2-methoxy-N-[1-(1-L-serylpiperidin-4-yl)-1H-pyrazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.281533
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9874978
• LogD (pH = 7.4): -1.2988359
• Log P: -0.7239647
• Molar Refractivity: 115.331 cm^3
• Polarizability: 39.674103 Å^3
• Polar Surface Area: 122.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.25
• LOG S: -3.55
• Polar Surface Area: 122.71 Å^2
• Rotatable Bonds: 6