3-(3-phenylpropyl)-1-(pyrazin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 582828
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C1(C(=O)O)(CN(c2nccnc2)CCC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H23N3O2/c23-18(24)19(9-4-8-16-6-2-1-3-7-16)10-5-13-22(15-19)17-14-20-11-12-21-17/h1-3,6-7,11-12,14H,4-5,8-10,13,15H2,(H,23,24)
• InChIKey: WWTCGVRKYYQRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenylpropyl)-1-(pyrazin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-phenylpropyl)-1-(pyrazin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-phenylpropyl)-1-pyrazin-2-ylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.188032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1601572
• LogD (pH = 7.4): 0.44950238
• Log P: 3.4929447
• Molar Refractivity: 93.1132 cm^3
• Polarizability: 35.548763 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.02
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6