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

• ChemBase ID: 341346
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: C(=O)(N1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1)c1occc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccco1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H21N3O4/c26-21(16-10-12-25(13-11-16)22(27)19-7-4-14-28-19)24-17-8-9-20(23-15-17)29-18-5-2-1-3-6-18/h1-9,14-16H,10-13H2,(H,24,26)
• InChIKey: NWRSZLDEMSCBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• Synonyms: 1-(2-furoyl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.890324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7159543
• LogD (pH = 7.4): 2.7159681
• Log P: 2.7159698
• Molar Refractivity: 108.3773 cm^3
• Polarizability: 40.598835 Å^3
• Polar Surface Area: 84.67 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: 2.24
• LOG S: -5.27
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5