1-(oxane-2-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 596310
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C(=O)(N1CCC(C(=O)NCc2ncccc2)CC1)C1OCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCCO1)NCc1ccccn1
• InChI: InChI=1S/C18H25N3O3/c22-17(20-13-15-5-1-3-9-19-15)14-7-10-21(11-8-14)18(23)16-6-2-4-12-24-16/h1,3,5,9,14,16H,2,4,6-8,10-13H2,(H,20,22)
• InChIKey: AJRQUECYRNVYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-2-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(oxane-2-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(pyridin-2-ylmethyl)-1-(tetrahydro-2H-pyran-2-ylcarbonyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3653989
• LogD (pH = 7.4): 0.38314992
• Log P: 0.38338137
• Molar Refractivity: 89.6343 cm^3
• Polarizability: 35.038883 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.51
• LOG S: -1.19
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4