benzyl[2-(pyridin-3-yl)piperidin-1-yl]phosphinic acid

• ChemBase ID: 185699
• Molecular Formular: C17H21N2O2P
• Molecular Mass: 316.334601
• Monoisotopic Mass: 316.13406455
• SMILES: P(=O)(N1C(c2cnccc2)CCCC1)(Cc1ccccc1)O
• Canonical SMILES: OP(=O)(N1CCCCC1c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C17H21N2O2P/c20-22(21,14-15-7-2-1-3-8-15)19-12-5-4-10-17(19)16-9-6-11-18-13-16/h1-3,6-9,11,13,17H,4-5,10,12,14H2,(H,20,21)
• InChIKey: DEMZADNRXPLNNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-(pyridin-3-yl)piperidin-1-yl]phosphinic acid
• IUPAC Traditional name: benzyl(2-(pyridin-3-yl)piperidin-1-yl)phosphinic acid

Database IDs

• PubChem SID: 164241609
• PubChem CID: 3775541

CALCULATED PROPERTIES

• Acid pKa: 3.0754282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.02856009
• LogD (pH = 7.4): -0.2669097
• Log P: 0.5210351
• Molar Refractivity: 87.5111 cm^3
• Polarizability: 34.189034 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds