4-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,4-oxazepan-6-ol

• ChemBase ID: 481945
• Molecular Formular: C17H22ClN3O2S
• Molecular Mass: 367.89348
• Monoisotopic Mass: 367.11212564
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(N2CC(O)COCC2)CC1
• Canonical SMILES: OC1COCCN(C1)C1CCN(CC1)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C17H22ClN3O2S/c18-12-1-2-15-16(9-12)24-17(19-15)20-5-3-13(4-6-20)21-7-8-23-11-14(22)10-21/h1-2,9,13-14,22H,3-8,10-11H2
• InChIKey: AIZXDXDKCYBSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,4-oxazepan-6-ol
• Synonyms: 4-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0974245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24122062
• LogD (pH = 7.4): 2.002994
• Log P: 2.687781
• Molar Refractivity: 96.3235 cm^3
• Polarizability: 38.42715 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -3.33
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 2