3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase ID: 642122
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H28N2O4/c28-25(26-20-6-7-23-24(16-20)30-14-13-29-23)8-5-18-9-11-27(12-10-18)17-21-15-19-3-1-2-4-22(19)31-21/h1-4,6-7,15-16,18H,5,8-14,17H2,(H,26,28)
• InChIKey: MBSZLUOZRGGCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC Traditional name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• Synonyms: 3-[1-(1-benzofuran-2-ylmethyl)-4-piperidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37642577
• LogD (pH = 7.4): 1.8913441
• Log P: 3.6474824
• Molar Refractivity: 120.112 cm^3
• Polarizability: 47.17416 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.73
• LOG S: -5.02
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6