3-[(3R,4S)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 838688
• Molecular Formular: C19H30N4O4
• Molecular Mass: 378.4659
• Monoisotopic Mass: 378.22670546
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(onc1C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H30N4O4/c1-13-18(14(2)27-20-13)19(26)23-7-6-16(15(12-23)4-5-17(24)25)22-10-8-21(3)9-11-22/h15-16H,4-12H2,1-3H3,(H,24,25)/t15-,16+/m1/s1
• InChIKey: XCYHWQWCTKEZPI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9281616
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8481426
• LogD (pH = 7.4): -2.8539774
• Log P: -2.8419259
• Molar Refractivity: 102.898 cm^3
• Polarizability: 38.790936 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.33
• LOG S: -2.13
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5