1-(1,3-benzothiazol-2-yl)-N-(thiophen-3-ylmethyl)piperidin-4-amine

• ChemBase ID: 467758
• Molecular Formular: C17H19N3S2
• Molecular Mass: 329.48286
• Monoisotopic Mass: 329.10203962
• SMILES: c1(nc2c(s1)cccc2)N1CCC(NCc2cscc2)CC1
• Canonical SMILES: c1scc(c1)CNC1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N3S2/c1-2-4-16-15(3-1)19-17(22-16)20-8-5-14(6-9-20)18-11-13-7-10-21-12-13/h1-4,7,10,12,14,18H,5-6,8-9,11H2
• InChIKey: YSWXPRMHQVWRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
• Synonyms: 1-(1,3-benzothiazol-2-yl)-N-(3-thienylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89433235
• LogD (pH = 7.4): 2.0538888
• Log P: 4.054439
• Molar Refractivity: 92.9054 cm^3
• Polarizability: 36.839325 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -3.52
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4