3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 789055
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)oc2c(c1)cccc2
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H28N2O4/c1-30-21-9-4-6-19(14-21)16-26-24(28)12-11-18-7-5-13-27(17-18)25(29)23-15-20-8-2-3-10-22(20)31-23/h2-4,6,8-10,14-15,18H,5,7,11-13,16-17H2,1H3,(H,26,28)
• InChIKey: DBTRJSSRNOTGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(1-benzofuran-2-ylcarbonyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.281324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1181326
• LogD (pH = 7.4): 3.1181326
• Log P: 3.1181326
• Molar Refractivity: 118.9241 cm^3
• Polarizability: 46.708614 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -5.68
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6