3-[(3R,4S)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 463022
• Molecular Formular: C20H33N5O3
• Molecular Mass: 391.50772
• Monoisotopic Mass: 391.25833994
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H33N5O3/c1-4-16-14(2)19(22-21-16)20(28)25-8-7-17(15(13-25)5-6-18(26)27)24-11-9-23(3)10-12-24/h15,17H,4-13H2,1-3H3,(H,21,22)(H,26,27)/t15-,17+/m1/s1
• InChIKey: PNUCAJXGFOCLCJ-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Log P: -1.9687741
• Molar Refractivity: 109.5393 cm^3
• Polarizability: 41.42336 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.6855836
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9723547
• LogD (pH = 7.4): -1.9787561

供应商提供(Chembridge)

• Log P: -0.76
• LOG S: -2.71
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2