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

• ChemBase ID: 379436
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: N1(C(=O)Cc2cscc2)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)Cc1cscc1
• InChI: InChI=1S/C19H29N3O3S/c1-20-7-9-21(10-8-20)17-4-6-22(13-16(17)2-3-19(24)25)18(23)12-15-5-11-26-14-15/h5,11,14,16-17H,2-4,6-10,12-13H2,1H3,(H,24,25)/t16-,17+/m1/s1
• InChIKey: GYODHDUKTYDXED-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.867799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7829105
• LogD (pH = 7.4): -1.7870271
• Log P: -1.7774402
• Molar Refractivity: 102.872 cm^3
• Polarizability: 39.942177 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: 0.57
• LOG S: -2.45
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6