N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 736356
• Molecular Formular: C24H36N2O4
• Molecular Mass: 416.55364
• Monoisotopic Mass: 416.26750764
• SMILES: c12cc(NC(=O)CCC3CCN(CC4CC(OCC4)(C)C)CC3)ccc1OCCO2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H36N2O4/c1-24(2)16-19(9-12-30-24)17-26-10-7-18(8-11-26)3-6-23(27)25-20-4-5-21-22(15-20)29-14-13-28-21/h4-5,15,18-19H,3,6-14,16-17H2,1-2H3,(H,25,27)
• InChIKey: GXPIDJAAOLVPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302294
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5217016
• LogD (pH = 7.4): 0.07873388
• Log P: 2.9628232
• Molar Refractivity: 119.1313 cm^3
• Polarizability: 46.059753 Å^3
• Polar Surface Area: 60.03 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: 3.67
• LOG S: -4.82
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6