2-(piperidine-3-carbonyl)pyridine; carbonic acid

• ChemBase ID: 310243
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: C(=O)(c1ncccc1)C1CNCCC1.C(=O)(O)O
• Canonical SMILES: O=C(c1ccccn1)C1CCCNC1.OC(=O)O
• InChI: InChI=1S/C11H14N2O.CH2O3/c14-11(9-4-3-6-12-8-9)10-5-1-2-7-13-10;2-1(3)4/h1-2,5,7,9,12H,3-4,6,8H2;(H2,2,3,4)
• InChIKey: NYELDUMHAQAYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidine-3-carbonyl)pyridine; carbonic acid
• IUPAC Traditional name: 2-(piperidine-3-carbonyl)pyridine; carbonic acid
• Synonyms: 3-piperidinyl(2-pyridinyl)methanone - carbonic acid (2:1)

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.189958
• LogD (pH = 7.4): -0.9850118
• Log P: 0.9585566
• Molar Refractivity: 54.2095 cm^3
• Polarizability: 21.333408 Å^3
• Polar Surface Area: 41.99 Å^2