1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxylic acid

• ChemBase ID: 357854
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(CC(C(=O)O)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H25N3O2/c21-17(22)15-4-2-8-20(13-15)16-5-9-19(10-6-16)12-14-3-1-7-18-11-14/h1,3,7,11,15-16H,2,4-6,8-10,12-13H2,(H,21,22)
• InChIKey: LBUNAVIWWYQPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxylic acid
• Synonyms: 1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6994276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8682046
• LogD (pH = 7.4): -1.835589
• Log P: -1.794344
• Molar Refractivity: 86.1228 cm^3
• Polarizability: 33.630074 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.94
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4