3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 560129
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(c2c3c(ncc2)ccc(c3)C)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)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C23H32N4O2/c1-17-3-5-20-19(15-17)22(7-9-24-20)27-10-8-21(18(16-27)4-6-23(28)29)26-13-11-25(2)12-14-26/h3,5,7,9,15,18,21H,4,6,8,10-14,16H2,1-2H3,(H,28,29)/t18-,21+/m1/s1
• InChIKey: GMRILFWPHABATA-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046226
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3489623
• LogD (pH = 7.4): -0.3757098
• Log P: 0.0905487
• Molar Refractivity: 116.2341 cm^3
• Polarizability: 45.897194 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -5.85
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5