methyl 3-amino-4-(4-benzylpiperazin-1-yl)benzoate

• ChemBase ID: 121722
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(c2c(cc(C(=O)OC)cc2)N)CCN(Cc2ccccc2)CC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-24-19(23)16-7-8-18(17(20)13-16)22-11-9-21(10-12-22)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14,20H2,1H3
• InChIKey: WDOBFCZFZLAWFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(4-benzylpiperazin-1-yl)benzoate
• IUPAC Traditional name: methyl 3-amino-4-(4-benzylpiperazin-1-yl)benzoate
• Synonyms: methyl 3-amino-4-(4-benzylpiperazin-1-yl)benzoate

Database IDs

• PubChem SID: 162216075
• PubChem CID: 2996894

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45308167
• LogD (pH = 7.4): 2.2039318
• Log P: 2.8274333
• Molar Refractivity: 97.875 cm^3
• Polarizability: 36.626118 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true