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

• ChemBase ID: 529028
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1(C(=O)Cc2nccnc2)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)Cc1cnccn1
• InChI: InChI=1S/C19H29N5O3/c1-22-8-10-23(11-9-22)17-4-7-24(14-15(17)2-3-19(26)27)18(25)12-16-13-20-5-6-21-16/h5-6,13,15,17H,2-4,7-12,14H2,1H3,(H,26,27)/t15-,17+/m1/s1
• InChIKey: BBJWZACUFGCQIJ-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7736957
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.6118329
• LogD (pH = 7.4): -3.6175332
• Log P: -3.6074543
• Molar Refractivity: 101.0804 cm^3
• Polarizability: 39.501804 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.6
• LOG S: -1.88
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6