3-{[1-(oxolane-3-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 467384
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1)C1COCC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1)C1COCC1
• InChI: InChI=1S/C23H27N3O4/c27-22(25-15-19-5-1-2-10-24-19)17-4-3-6-21(14-17)30-20-7-11-26(12-8-20)23(28)18-9-13-29-16-18/h1-6,10,14,18,20H,7-9,11-13,15-16H2,(H,25,27)
• InChIKey: IFCDFTRXJBHJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(oxolane-3-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(oxolane-3-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: N-(2-pyridinylmethyl)-3-{[1-(tetrahydro-3-furanylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8462386
• LogD (pH = 7.4): 0.86397725
• Log P: 0.8642085
• Molar Refractivity: 112.1478 cm^3
• Polarizability: 43.246883 Å^3
• Polar Surface Area: 80.76 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: 0.62
• LOG S: -4.01
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6