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

• ChemBase ID: 363257
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2oc3c(c2)cccc3)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cc2c(o1)cccc2)OC
• InChI: InChI=1S/C25H30N2O5/c1-29-14-11-26-25(28)22-8-7-20(30-2)16-24(22)31-19-9-12-27(13-10-19)17-21-15-18-5-3-4-6-23(18)32-21/h3-8,15-16,19H,9-14,17H2,1-2H3,(H,26,28)
• InChIKey: ANCLOIUOWUZSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21931429
• LogD (pH = 7.4): 1.5512817
• Log P: 2.515648
• Molar Refractivity: 122.7853 cm^3
• Polarizability: 48.385372 Å^3
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.49
• LOG S: -4.6
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 7