2-(naphthalen-1-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase ID: 859998
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(N2CCN(Cc3cnccc3)CC2)C(=O)O)c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C(c1cccc2c1cccc2)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H23N3O2/c26-22(27)21(20-9-3-7-18-6-1-2-8-19(18)20)25-13-11-24(12-14-25)16-17-5-4-10-23-15-17/h1-10,15,21H,11-14,16H2,(H,26,27)
• InChIKey: BWJSDEPOTBGFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: naphthalen-1-yl[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• Synonyms: 1-naphthyl[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9246767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2143799
• LogD (pH = 7.4): 0.21250145
• Log P: 0.21779455
• Molar Refractivity: 105.3866 cm^3
• Polarizability: 42.281513 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -4.64
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5