N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]oxane-2-carboxamide

• ChemBase ID: 326168
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(N(CCc1ncccc1)C1CCN(CC1)CC)C1OCCCC1
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)C1CCCCO1)CCc1ccccn1
• InChI: InChI=1S/C20H31N3O2/c1-2-22-13-10-18(11-14-22)23(15-9-17-7-3-5-12-21-17)20(24)19-8-4-6-16-25-19/h3,5,7,12,18-19H,2,4,6,8-11,13-16H2,1H3
• InChIKey: HPKDOMASSJWFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]oxane-2-carboxamide
• IUPAC Traditional name: N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]oxane-2-carboxamide
• Synonyms: N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5603468
• LogD (pH = 7.4): 0.18617477
• Log P: 1.5141641
• Molar Refractivity: 99.4326 cm^3
• Polarizability: 39.02076 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.992887

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.32
• LOG S: -1.55
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6