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

• ChemBase ID: 723234
• Molecular Formular: C21H30N2O3S2
• Molecular Mass: 422.6045
• Monoisotopic Mass: 422.16978483
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C21H30N2O3S2/c24-21(22-17-2-3-19-20(13-17)26-10-9-25-19)4-1-16-5-7-23(8-6-16)18-14-27-11-12-28-15-18/h2-3,13,16,18H,1,4-12,14-15H2,(H,22,24)
• InChIKey: GGEPTXFFXIEHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60989314
• LogD (pH = 7.4): 0.5989171
• Log P: 2.7974942
• Molar Refractivity: 119.1402 cm^3
• Polarizability: 45.967865 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: 3.34
• LOG S: -5.03
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5