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

• ChemBase ID: 502820
• Molecular Formular: C21H33N5O3
• Molecular Mass: 403.51842
• Monoisotopic Mass: 403.25833994
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)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)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H33N5O3/c1-23(2)19-6-4-16(14-22-19)21(29)26-9-8-18(17(15-26)5-7-20(27)28)25-12-10-24(3)11-13-25/h4,6,14,17-18H,5,7-13,15H2,1-3H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: HOSNBPUBZLFAAA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.733753
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1493163
• LogD (pH = 7.4): -2.064562
• Log P: -2.0588133
• Molar Refractivity: 114.3 cm^3
• Polarizability: 43.151646 Å^3
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.29
• LOG S: -3.2
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 6