1-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxan-3-ylmethyl)piperidin-4-amine

• ChemBase ID: 545149
• Molecular Formular: C18H24ClN3OS
• Molecular Mass: 365.92066
• Monoisotopic Mass: 365.13286108
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(NCC2COCCC2)CC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NCC1CCCOC1
• InChI: InChI=1S/C18H24ClN3OS/c19-14-3-4-16-17(10-14)24-18(21-16)22-7-5-15(6-8-22)20-11-13-2-1-9-23-12-13/h3-4,10,13,15,20H,1-2,5-9,11-12H2
• InChIKey: GJSMFJRQJNCBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxan-3-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxan-3-ylmethyl)piperidin-4-amine
• Synonyms: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-(tetrahydro-2H-pyran-3-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38131082
• LogD (pH = 7.4): 0.7283313
• Log P: 3.6169121
• Molar Refractivity: 99.1865 cm^3
• Polarizability: 39.632782 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.24
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4