3-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 766139
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: C(=O)(c1cocc1)N1CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)c1cocc1)NCc1cccnc1
• InChI: InChI=1S/C23H23N3O4/c27-22(25-15-17-3-2-9-24-14-17)18-4-1-5-21(13-18)30-20-6-10-26(11-7-20)23(28)19-8-12-29-16-19/h1-5,8-9,12-14,16,20H,6-7,10-11,15H2,(H,25,27)
• InChIKey: PRZFJQPDSMVRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-{[1-(3-furoyl)-4-piperidinyl]oxy}-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5722836
• LogD (pH = 7.4): 1.6437985
• Log P: 1.644812
• Molar Refractivity: 111.8582 cm^3
• Polarizability: 42.166626 Å^3
• Polar Surface Area: 84.67 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: 1.19
• LOG S: -4.97
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6