2-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase ID: 497528
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C2Cc3c(C2)cccc3)CC1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1Cc2c(C1)cccc2)C(=O)NCCOC
• InChI: InChI=1S/C25H32N2O4/c1-29-14-11-26-25(28)23-8-7-22(30-2)17-24(23)31-21-9-12-27(13-10-21)20-15-18-5-3-4-6-19(18)16-20/h3-8,17,20-21H,9-16H2,1-2H3,(H,26,28)
• InChIKey: ALCCZILZIWSCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40309784
• LogD (pH = 7.4): 1.1634326
• Log P: 2.82484
• Molar Refractivity: 121.8015 cm^3
• Polarizability: 46.811146 Å^3
• Polar Surface Area: 60.03 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: 2.86
• LOG S: -4.91
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6