2-(2H-1,3-benzodioxol-5-yl)-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide

• ChemBase ID: 396526
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H21N3O3S/c25-20(11-14-7-8-17-18(10-14)27-13-26-17)22-15-4-3-9-24(12-15)21-23-16-5-1-2-6-19(16)28-21/h1-2,5-8,10,15H,3-4,9,11-13H2,(H,22,25)
• InChIKey: NRRQJVLDXIDDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8503077
• LogD (pH = 7.4): 3.8507605
• Log P: 3.8507662
• Molar Refractivity: 106.1242 cm^3
• Polarizability: 42.176563 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.11
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4