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

• ChemBase ID: 416037
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: N1(c2nc3c(nc2)cccc3)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)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H29N5O2/c1-24-10-12-25(13-11-24)19-8-9-26(15-16(19)6-7-21(27)28)20-14-22-17-4-2-3-5-18(17)23-20/h2-5,14,16,19H,6-13,15H2,1H3,(H,27,28)/t16-,19+/m1/s1
• InChIKey: MVLSNQSIGJYMIH-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9394932
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.814465
• LogD (pH = 7.4): -0.81729275
• Log P: -0.80789775
• Molar Refractivity: 108.9775 cm^3
• Polarizability: 43.236507 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.09
• LOG S: -4.14
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5