3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanoic acid

• ChemBase ID: 319871
• Molecular Formular: C16H27N5O4S
• Molecular Mass: 385.48168
• Monoisotopic Mass: 385.17837537
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)c1c[nH]nc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C16H27N5O4S/c1-19-6-8-20(9-7-19)15-4-5-21(12-13(15)2-3-16(22)23)26(24,25)14-10-17-18-11-14/h10-11,13,15H,2-9,12H2,1H3,(H,17,18)(H,22,23)/t13-,15+/m1/s1
• InChIKey: UEXSFNNBFPGSAP-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6742277
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4790854
• LogD (pH = 7.4): -3.5189888
• Log P: -3.4780939
• Molar Refractivity: 98.4817 cm^3
• Polarizability: 38.564243 Å^3
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.49
• LOG S: -3.66
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 5