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

• ChemBase ID: 339615
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N2O3/c28-25(26-21-6-7-23-24(17-21)30-14-13-29-23)8-5-18-9-11-27(12-10-18)22-15-19-3-1-2-4-20(19)16-22/h1-4,6-7,17-18,22H,5,8-16H2,(H,26,28)
• InChIKey: XLGLOTWEAGUMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49839008
• LogD (pH = 7.4): 1.4222629
• Log P: 3.9566746
• Molar Refractivity: 119.1282 cm^3
• Polarizability: 45.59691 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -5.57
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5