1-(2-chloropyridine-3-carbonyl)piperidin-4-ol

• ChemBase ID: 48545
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(c1c(nccc1)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1cccnc1Cl
• InChI: InChI=1S/C11H13ClN2O2/c12-10-9(2-1-5-13-10)11(16)14-6-3-8(15)4-7-14/h1-2,5,8,15H,3-4,6-7H2
• InChIKey: UGQFVBMSGHKLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridine-3-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-chloropyridine-3-carbonyl)piperidin-4-ol
• Synonyms: (2-Chloro-3-pyridinyl)(4-hydroxy-1-piperidinyl)-methanone

Database IDs

• MDL Number: MFCD09807894
• PubChem SID: 162053308
• PubChem CID: 20117633

CALCULATED PROPERTIES

• Acid pKa: 15.177556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1958459
• LogD (pH = 7.4): 0.19584724
• Log P: 0.19584726
• Molar Refractivity: 62.3633 cm^3
• Polarizability: 23.376007 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false