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

• ChemBase ID: 614170
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCCc2ccccc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)CCCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-23-14-16-25(17-15-23)21-11-13-24(18-20(21)9-10-22(26)27)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,20-21H,5,8-18H2,1H3,(H,26,27)/t20-,21+/m1/s1
• InChIKey: YYHZHEOPCARDMR-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.238461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5997086
• LogD (pH = 7.4): -0.8228705
• Log P: -0.22528979
• Molar Refractivity: 110.7417 cm^3
• Polarizability: 43.357635 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -5.94
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 8