1-(oxane-2-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase ID: 440009
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: C(=O)(N1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1)C1OCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCCO1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c27-22(17-11-13-26(14-12-17)23(28)20-8-4-5-15-29-20)25-18-9-10-21(24-16-18)30-19-6-2-1-3-7-19/h1-3,6-7,9-10,16-17,20H,4-5,8,11-15H2,(H,25,27)
• InChIKey: SFYZLOQHNPZBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-2-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(oxane-2-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• Synonyms: N-(6-phenoxy-3-pyridinyl)-1-(tetrahydro-2H-pyran-2-ylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.890324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.689734
• LogD (pH = 7.4): 2.689748
• Log P: 2.6897495
• Molar Refractivity: 113.6566 cm^3
• Polarizability: 43.51251 Å^3
• Polar Surface Area: 80.76 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: 2.59
• LOG S: -4.18
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5