2-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase ID: 824270
• Molecular Formular: C23H28N4O5
• Molecular Mass: 440.49222
• Monoisotopic Mass: 440.20597002
• SMILES: c12c(CN3CCC(Oc4c(C(=O)NCCOC)ccc(c4)OC)CC3)cccc1non2
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc2c1non2)C(=O)NCCOC
• InChI: InChI=1S/C23H28N4O5/c1-29-13-10-24-23(28)19-7-6-18(30-2)14-21(19)31-17-8-11-27(12-9-17)15-16-4-3-5-20-22(16)26-32-25-20/h3-7,14,17H,8-13,15H2,1-2H3,(H,24,28)
• InChIKey: WNTGMBJFUSSLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198495
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8350024
• LogD (pH = 7.4): 0.93903846
• Log P: 1.7865461
• Molar Refractivity: 120.1435 cm^3
• Polarizability: 46.667572 Å^3
• Polar Surface Area: 98.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.54
• LOG S: -3.31
• Polar Surface Area: 98.95 Å^2
• Rotatable Bonds: 7