2-methoxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 676280
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(c1c(nccc1)OC)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: COc1ncccc1C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c1-24-18-16(8-4-10-20-18)17(23)21-15-7-5-11-22(13-15)12-14-6-2-3-9-19-14/h2-4,6,8-10,15H,5,7,11-13H2,1H3,(H,21,23)
• InChIKey: GLPSVFKWDFCSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-methoxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-[1-(2-pyridinylmethyl)-3-piperidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.201868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3566304
• LogD (pH = 7.4): 1.29432
• Log P: 1.3391577
• Molar Refractivity: 91.8167 cm^3
• Polarizability: 35.3292 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.2
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4