3-[(3R,4S)-1-[(3-ethylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 765660
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C22H34N4O3/c1-3-17-5-4-6-19(15-17)23-22(29)26-10-9-20(18(16-26)7-8-21(27)28)25-13-11-24(2)12-14-25/h4-6,15,18,20H,3,7-14,16H2,1-2H3,(H,23,29)(H,27,28)/t18-,20+/m1/s1
• InChIKey: CEBNBXQAUUQVFB-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(3-ethylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(3-ethylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-{[(3-ethylphenyl)amino]carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9040754
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53231907
• LogD (pH = 7.4): -0.5363785
• Log P: -0.5263811
• Molar Refractivity: 115.8183 cm^3
• Polarizability: 44.157597 Å^3
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -3.29
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 6