3-[(3R,4S)-1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 448322
• Molecular Formular: C21H33N5O3
• Molecular Mass: 403.51842
• Monoisotopic Mass: 403.25833994
• SMILES: N1(c2ncc(C(=O)NCC)cc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H33N5O3/c1-3-22-21(29)16-4-6-19(23-14-16)26-9-8-18(17(15-26)5-7-20(27)28)25-12-10-24(2)11-13-25/h4,6,14,17-18H,3,5,7-13,15H2,1-2H3,(H,22,29)(H,27,28)/t17-,18+/m1/s1
• InChIKey: WRZWTQMQKITGKN-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-{5-[(ethylamino)carbonyl]pyridin-2-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7608614
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9837176
• LogD (pH = 7.4): -1.9298905
• Log P: -1.9240535
• Molar Refractivity: 114.1519 cm^3
• Polarizability: 43.15163 Å^3
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.35
• LOG S: -3.75
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 7