3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]propan-1-one

• ChemBase ID: 831853
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: n1c(scc1CCC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)N
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCc1csc(n1)N
• InChI: InChI=1S/C20H25N3O3S/c1-20(10-14-3-5-16-17(9-14)26-13-25-16)7-2-8-23(12-20)18(24)6-4-15-11-27-19(21)22-15/h3,5,9,11H,2,4,6-8,10,12-13H2,1H3,(H2,21,22)
• InChIKey: OIBAWJCIOGEGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]propan-1-one
• Synonyms: 4-{3-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8178313
• LogD (pH = 7.4): 2.8781219
• Log P: 2.878951
• Molar Refractivity: 104.0151 cm^3
• Polarizability: 40.21544 Å^3
• Polar Surface Area: 77.68 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: 3.5
• LOG S: -5.91
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5