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

• ChemBase ID: 866212
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1C[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)c1cccc(c1O)C
• InChI: InChI=1S/C21H31N3O4/c1-15-4-3-5-17(20(15)27)21(28)24-9-8-18(16(14-24)6-7-19(25)26)23-12-10-22(2)11-13-23/h3-5,16,18,27H,6-14H2,1-2H3,(H,25,26)/t16-,18+/m1/s1
• InChIKey: WALJHYLQSGYENX-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7067702
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6822116
• LogD (pH = 7.4): -0.72150666
• Log P: -0.6794184
• Molar Refractivity: 108.7369 cm^3
• Polarizability: 41.596222 Å^3
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.35
• LOG S: -3.07
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 5