3-[(3R,4S)-1-(2-methoxy-6-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 845429
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C)C
• InChI: InChI=1S/C22H33N3O4/c1-16-5-4-6-19(29-3)21(16)22(28)25-10-9-18(17(15-25)7-8-20(26)27)24-13-11-23(2)12-14-24/h4-6,17-18H,7-15H2,1-3H3,(H,26,27)/t17-,18+/m1/s1
• InChIKey: NQQLBLHTBXXSQM-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6478477
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1855953
• LogD (pH = 7.4): -1.1938338
• Log P: -1.1823862
• Molar Refractivity: 113.2192 cm^3
• Polarizability: 43.504303 Å^3
• Polar Surface Area: 73.32 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: 0.63
• LOG S: -2.68
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6