3-(4-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 724109
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1cn(nc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCNC(=O)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-17(24)6-8-22-13-15(11-20-22)12-21-9-7-19-18(25)16(21)10-14-4-2-1-3-5-14/h1-5,11,13,16H,6-10,12H2,(H,19,25)(H,23,24)/t16-/m0/s1
• InChIKey: POKXXKHYESNOHI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6325638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4625037
• LogD (pH = 7.4): -2.2364933
• Log P: -1.436149
• Molar Refractivity: 104.2355 cm^3
• Polarizability: 35.837006 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.08
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7