methyl 4-{4-[3-(pyridin-4-yl)propanoyl]piperazin-1-yl}benzoate

• ChemBase ID: 415493
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)CCc2ccncc2)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H23N3O3/c1-26-20(25)17-3-5-18(6-4-17)22-12-14-23(15-13-22)19(24)7-2-16-8-10-21-11-9-16/h3-6,8-11H,2,7,12-15H2,1H3
• InChIKey: LSCXWDKDVYEEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[3-(pyridin-4-yl)propanoyl]piperazin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-[3-(pyridin-4-yl)propanoyl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-{4-[3-(4-pyridinyl)propanoyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1034184
• LogD (pH = 7.4): 2.2182753
• Log P: 2.2200167
• Molar Refractivity: 99.9992 cm^3
• Polarizability: 37.954765 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -2.13
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6