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

• ChemBase ID: 538031
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: N1(CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1)C(COc1ccccc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(COc1ccccc1)C
• InChI: InChI=1S/C25H32N2O4/c1-19(18-31-22-5-3-2-4-6-22)27-13-11-20(12-14-27)7-10-25(28)26-21-8-9-23-24(17-21)30-16-15-29-23/h2-6,8-9,17,19-20H,7,10-16,18H2,1H3,(H,26,28)
• InChIKey: GZANDXCCWDKMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.59216243
• LogD (pH = 7.4): 2.0440702
• Log P: 3.9045093
• Molar Refractivity: 121.7518 cm^3
• Polarizability: 47.158 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.71
• LOG S: -5.08
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8