3-[(3R,4S)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 420010
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3ccccc3)/C)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C23H35N3O2/c1-19(16-20-6-4-3-5-7-20)17-25-11-10-22(21(18-25)8-9-23(27)28)26-14-12-24(2)13-15-26/h3-7,16,21-22H,8-15,17-18H2,1-2H3,(H,27,28)/b19-16+/t21-,22+/m1/s1
• InChIKey: AKPHXUGZEMBOGP-KIAWPDGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.226014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3562605
• LogD (pH = 7.4): -0.60256225
• Log P: -0.15590893
• Molar Refractivity: 115.9863 cm^3
• Polarizability: 45.115513 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -6.2
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7