N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase ID: 444403
• Molecular Formular: C27H36N2O3
• Molecular Mass: 436.58634
• Monoisotopic Mass: 436.27259302
• SMILES: C(=O)(C1Oc2c(C1)cccc2)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1Cc2c(O1)cccc2)CC(C)C
• InChI: InChI=1S/C27H36N2O3/c1-20(2)17-29(27(30)26-16-22-8-4-7-11-25(22)32-26)18-21-12-14-28(15-13-21)19-23-9-5-6-10-24(23)31-3/h4-11,20-21,26H,12-19H2,1-3H3
• InChIKey: WUDJIRMOJYPNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.690078
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6906197
• LogD (pH = 7.4): 3.4553707
• Log P: 4.484324
• Molar Refractivity: 128.3654 cm^3
• Polarizability: 50.179985 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.98
• LOG S: -3.81
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6