1-[(2-cyanophenyl)methyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 671953
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: C1(C(=O)O)(CN(Cc2c(C#N)cccc2)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1ccccc1C#N)C(=O)O
• InChI: InChI=1S/C17H22N2O2/c1-2-8-17(16(20)21)9-5-10-19(13-17)12-15-7-4-3-6-14(15)11-18/h3-4,6-7H,2,5,8-10,12-13H2,1H3,(H,20,21)
• InChIKey: BYUODJLSBRXZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-cyanophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-cyanophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-(2-cyanobenzyl)-3-propyl-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.908628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71458256
• LogD (pH = 7.4): 0.69534445
• Log P: 0.7146405
• Molar Refractivity: 82.2532 cm^3
• Polarizability: 31.877056 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -6.08
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 5