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

• ChemBase ID: 749662
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(cocc1)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C21H26N2O4/c24-21(22-18-2-3-19-20(13-18)27-12-11-26-19)4-1-16-5-8-23(9-6-16)14-17-7-10-25-15-17/h2-3,7,10,13,15-16H,1,4-6,8-9,11-12,14H2,(H,22,24)
• InChIKey: HZVPJWJKNJHTQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32464096
• LogD (pH = 7.4): 1.3773181
• Log P: 2.7086034
• Molar Refractivity: 103.9068 cm^3
• Polarizability: 39.667164 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: 2.75
• LOG S: -4.25
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6