1-{4-[(1,3-benzothiazol-5-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 529802
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: N1(C(=O)C)CCC(Nc2cc3ncsc3cc2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C14H17N3OS/c1-10(18)17-6-4-11(5-7-17)16-12-2-3-14-13(8-12)15-9-19-14/h2-3,8-9,11,16H,4-7H2,1H3
• InChIKey: GHTSJKHHIJBPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1,3-benzothiazol-5-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-5-ylamino)piperidin-1-yl]ethanone
• Synonyms: N-(1-acetyl-4-piperidinyl)-1,3-benzothiazol-5-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8230761
• LogD (pH = 7.4): 0.839733
• Log P: 0.8399504
• Molar Refractivity: 77.0448 cm^3
• Polarizability: 30.119942 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.02
• LOG S: -2.08
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2