3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 865101
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: N1(Cc2cc3c(OCC3)cc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H32N2O3/c1-29-23-6-2-4-20(15-23)16-26-25(28)10-8-19-5-3-12-27(17-19)18-21-7-9-24-22(14-21)11-13-30-24/h2,4,6-7,9,14-15,19H,3,5,8,10-13,16-18H2,1H3,(H,26,28)
• InChIKey: ILOTUFMCVUSVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5100321
• LogD (pH = 7.4): 2.2022195
• Log P: 3.5646296
• Molar Refractivity: 119.6492 cm^3
• Polarizability: 46.41115 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -4.29
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7