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

• ChemBase ID: 332635
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: N1(C2CCSC2)CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C20H28N2O3S/c23-20(21-16-2-3-18-19(13-16)25-11-10-24-18)4-1-15-5-8-22(9-6-15)17-7-12-26-14-17/h2-3,13,15,17H,1,4-12,14H2,(H,21,23)
• InChIKey: ZMVSZUOCFNTXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9495253
• LogD (pH = 7.4): 0.15787852
• Log P: 2.4806776
• Molar Refractivity: 106.5225 cm^3
• Polarizability: 41.063354 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: 2.71
• LOG S: -4.45
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5