3-chloro-4-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase ID: 420501
• Molecular Formular: C20H25ClN2O4
• Molecular Mass: 392.8765
• Monoisotopic Mass: 392.15028497
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cocc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C20H25ClN2O4/c1-25-11-7-22-20(24)16-2-3-19(18(21)12-16)27-17-4-8-23(9-5-17)13-15-6-10-26-14-15/h2-3,6,10,12,14,17H,4-5,7-9,11,13H2,1H3,(H,22,24)
• InChIKey: SAPWNCAKSXSVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-4-{[1-(3-furylmethyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04912329
• LogD (pH = 7.4): 1.7827848
• Log P: 2.3384848
• Molar Refractivity: 104.9217 cm^3
• Polarizability: 40.282406 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -3.82
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7