N-cyclopropyl-4-methoxy-3-{[1-(oxolane-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 662393
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1)C1COCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C1CCOC1)C(=O)NC1CC1
• InChI: InChI=1S/C21H28N2O5/c1-26-18-5-2-14(20(24)22-16-3-4-16)12-19(18)28-17-6-9-23(10-7-17)21(25)15-8-11-27-13-15/h2,5,12,15-17H,3-4,6-11,13H2,1H3,(H,22,24)
• InChIKey: VLYCNBIPZPZWNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-3-{[1-(oxolane-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-3-{[1-(oxolane-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cyclopropyl-4-methoxy-3-{[1-(tetrahydrofuran-3-ylcarbonyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58382887
• LogD (pH = 7.4): 0.5838292
• Log P: 0.5838292
• Molar Refractivity: 103.8887 cm^3
• Polarizability: 40.059696 Å^3
• Polar Surface Area: 77.1 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: 0.49
• LOG S: -2.45
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6