4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)-2-chloro-6-methoxyphenol

• ChemBase ID: 617936
• Molecular Formular: C20H22ClN3O2S
• Molecular Mass: 403.92558
• Monoisotopic Mass: 403.11212564
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2cc(c(c(c2)OC)O)Cl)CCC1
• Canonical SMILES: COc1cc(CNC2CCCN(C2)c2nc3c(s2)cccc3)cc(c1O)Cl
• InChI: InChI=1S/C20H22ClN3O2S/c1-26-17-10-13(9-15(21)19(17)25)11-22-14-5-4-8-24(12-14)20-23-16-6-2-3-7-18(16)27-20/h2-3,6-7,9-10,14,22,25H,4-5,8,11-12H2,1H3
• InChIKey: OCZWIAKCACZUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)-2-chloro-6-methoxyphenol
• IUPAC Traditional name: 4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)-2-chloro-6-methoxyphenol
• Synonyms: 4-({[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]amino}methyl)-2-chloro-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.170787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.894566
• LogD (pH = 7.4): 3.391696
• Log P: 4.015646
• Molar Refractivity: 108.8277 cm^3
• Polarizability: 43.196564 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.65
• LOG S: -5.13
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 4