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

• ChemBase ID: 467627
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: c1(c(ccs1)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1sccc1C
• InChI: InChI=1S/C19H31N3O2S/c1-15-6-12-25-18(15)14-21-7-5-17(16(13-21)3-4-19(23)24)22-10-8-20(2)9-11-22/h6,12,16-17H,3-5,7-11,13-14H2,1-2H3,(H,23,24)/t16-,17+/m1/s1
• InChIKey: MCQPVPLHDHCFLP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4582267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8835433
• LogD (pH = 7.4): -1.1002625
• Log P: -0.54560506
• Molar Refractivity: 103.3168 cm^3
• Polarizability: 40.151913 Å^3
• Polar Surface Area: 47.02 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: 1.34
• LOG S: -5.08
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6