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

• ChemBase ID: 431096
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C23H35N3O3/c1-23(2,19-7-5-4-6-8-19)22(29)26-12-11-20(18(17-26)9-10-21(27)28)25-15-13-24(3)14-16-25/h4-8,18,20H,9-17H2,1-3H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: UPDGXKAXLLORKS-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0666595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46734205
• LogD (pH = 7.4): -0.46678057
• Log P: -0.45865706
• Molar Refractivity: 114.8417 cm^3
• Polarizability: 44.94655 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -3.48
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6