6-[(3R,4S)-3-(2-carboxyethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 675925
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: N1(c2nc(C(=O)O)ccc2)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)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-21-9-11-22(12-10-21)16-7-8-23(13-14(16)5-6-18(24)25)17-4-2-3-15(20-17)19(26)27/h2-4,14,16H,5-13H2,1H3,(H,24,25)(H,26,27)/t14-,16+/m1/s1
• InChIKey: CEEVFDJFCBQLJY-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-3-(2-carboxyethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[(3R,4S)-3-(2-carboxyethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[(3R*,4S*)-3-(2-carboxyethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6417953
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.7970033
• LogD (pH = 7.4): -4.225307
• Log P: -3.7691429
• Molar Refractivity: 102.3124 cm^3
• Polarizability: 38.993855 Å^3
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.49
• LOG S: -3.6
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 6