3-chloro-N-(piperidin-3-ylmethyl)pyridine-4-carboxamide dihydrochloride

• ChemBase ID: 242318
• Molecular Formular: C12H18Cl3N3O
• Molecular Mass: 326.64982
• Monoisotopic Mass: 325.05154525
• SMILES: c1(C(=O)NCC2CNCCC2)c(Cl)cncc1.Cl.Cl
• Canonical SMILES: O=C(c1ccncc1Cl)NCC1CCCNC1.Cl.Cl
• InChI: InChI=1S/C12H16ClN3O.2ClH/c13-11-8-15-5-3-10(11)12(17)16-7-9-2-1-4-14-6-9;;/h3,5,8-9,14H,1-2,4,6-7H2,(H,16,17);2*1H
• InChIKey: RVSNEKWYIGROBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(piperidin-3-ylmethyl)pyridine-4-carboxamide dihydrochloride
• IUPAC Traditional name: 3-chloro-N-(piperidin-3-ylmethyl)pyridine-4-carboxamide dihydrochloride
• Synonyms: 3-chloro-N-(piperidin-3-ylmethyl)pyridine-4-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD22566026
• PubChem SID: 164298228
• PubChem CID: 71756990

CALCULATED PROPERTIES

• Acid pKa: 12.8990345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6481435
• LogD (pH = 7.4): -2.1033318
• Log P: 0.5798501
• Molar Refractivity: 67.5566 cm^3
• Polarizability: 26.030897 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.301

Product Information

• Purity: 95%