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

• ChemBase ID: 670133
• 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(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O4/c1-3-29-20-7-5-4-6-18(20)22(28)25-11-10-19(17(16-25)8-9-21(26)27)24-14-12-23(2)13-15-24/h4-7,17,19H,3,8-16H2,1-2H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: GCCJWLGKGKHSTG-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6848822
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3424528
• LogD (pH = 7.4): -1.3504846
• Log P: -1.3389472
• Molar Refractivity: 112.9266 cm^3
• Polarizability: 43.57902 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -2.74
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 7