N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide

• ChemBase ID: 430969
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CCOc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CCOc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c25-20(12-14-26-17-8-2-1-3-9-17)22-16-7-6-13-24(15-16)21-23-18-10-4-5-11-19(18)27-21/h1-5,8-11,16H,6-7,12-15H2,(H,22,25)
• InChIKey: XNUZZCVOJUHRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.146651
• LogD (pH = 7.4): 4.1471033
• Log P: 4.147109
• Molar Refractivity: 106.2969 cm^3
• Polarizability: 42.232407 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.74
• LOG S: -5.59
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6