2-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}acetic acid

• ChemBase ID: 718574
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CCC2CN(CC(=O)O)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: OC(=O)CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c25-20(9-8-19-7-4-10-23(16-19)17-21(26)27)24-13-11-22(12-14-24)15-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H,26,27)
• InChIKey: ZVRRYJJGWNRHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: {3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}acetic acid
• Synonyms: {3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4548333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.677483
• LogD (pH = 7.4): -1.2455705
• Log P: -1.1248806
• Molar Refractivity: 105.832 cm^3
• Polarizability: 41.264507 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -5.72
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7