3-(1,3-benzothiazol-2-yl)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}propan-1-one

• ChemBase ID: 633728
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H25N3O3S/c27-23(10-9-22-25-18-5-1-2-6-21(18)30-22)26-11-3-4-17(15-26)24-16-7-8-19-20(14-16)29-13-12-28-19/h1-2,5-8,14,17,24H,3-4,9-13,15H2
• InChIKey: GFORYFYTCACWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.782707
• LogD (pH = 7.4): 2.9523475
• Log P: 2.955005
• Molar Refractivity: 116.5297 cm^3
• Polarizability: 45.87545 Å^3
• Polar Surface Area: 63.69 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: 3.45
• LOG S: -5.45
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5