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

• ChemBase ID: 405295
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)c2ccc(C=C)cc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C22H31N3O3/c1-3-17-4-6-18(7-5-17)22(28)25-11-10-20(19(16-25)8-9-21(26)27)24-14-12-23(2)13-15-24/h3-7,19-20H,1,8-16H2,2H3,(H,26,27)/t19-,20+/m1/s1
• InChIKey: MHQKTZLOIDPIIE-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8624651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80667603
• LogD (pH = 7.4): -0.8112832
• Log P: -0.80128556
• Molar Refractivity: 111.4011 cm^3
• Polarizability: 42.71993 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: 0.37
• LOG S: -2.33
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6