3-[(3R,4S)-1-[(2,4-dimethylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 565310
• 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)Nc1c(cc(cc1)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C22H34N4O3/c1-16-4-6-19(17(2)14-16)23-22(29)26-9-8-20(18(15-26)5-7-21(27)28)25-12-10-24(3)11-13-25/h4,6,14,18,20H,5,7-13,15H2,1-3H3,(H,23,29)(H,27,28)/t18-,20+/m1/s1
• InChIKey: VXFPJFVMNVWXGS-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(2,4-dimethylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(2,4-dimethylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-{[(2,4-dimethylphenyl)amino]carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9090292
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4635291
• LogD (pH = 7.4): -0.46748734
• Log P: -0.45752168
• Molar Refractivity: 116.2585 cm^3
• Polarizability: 44.082024 Å^3
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -3.23
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 5