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

• ChemBase ID: 653001
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1occc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccco1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-22(20-10-4-5-13-25(20)16-19-9-6-14-27-19)24-17-11-12-21(23-15-17)28-18-7-2-1-3-8-18/h1-3,6-9,11-12,14-15,20H,4-5,10,13,16H2,(H,24,26)
• InChIKey: YPNQHSIMODNMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5868955
• LogD (pH = 7.4): 3.7448182
• Log P: 3.826569
• Molar Refractivity: 107.6382 cm^3
• Polarizability: 41.101433 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.73
• LOG S: -4.0
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6