3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 743319
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: c1(oc2c(c1)cccc2)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H30N2O3/c1-18-14-21(29-2)10-11-23(18)26-25(28)12-9-19-6-5-13-27(16-19)17-22-15-20-7-3-4-8-24(20)30-22/h3-4,7-8,10-11,14-15,19H,5-6,9,12-13,16-17H2,1-2H3,(H,26,28)
• InChIKey: VHTXMHGPTHODFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-[1-(1-benzofuran-2-ylmethyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3847883
• LogD (pH = 7.4): 2.993923
• Log P: 4.5680537
• Molar Refractivity: 120.582 cm^3
• Polarizability: 47.169247 Å^3
• Polar Surface Area: 54.71 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: 4.64
• LOG S: -5.14
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6