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

• ChemBase ID: 746165
• Molecular Formular: C24H27ClN2O4
• Molecular Mass: 442.93518
• Monoisotopic Mass: 442.16593503
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C24H27ClN2O4/c1-29-13-10-26-24(28)18-6-7-23(21(25)15-18)30-19-8-11-27(12-9-19)16-20-14-17-4-2-3-5-22(17)31-20/h2-7,14-15,19H,8-13,16H2,1H3,(H,26,28)
• InChIKey: JUKTZUSLIXKWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5461259
• LogD (pH = 7.4): 2.3169937
• Log P: 3.2773638
• Molar Refractivity: 121.1269 cm^3
• Polarizability: 47.752987 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: 4.15
• LOG S: -5.32
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7