4-(1,3-benzothiazol-2-yl)-2-[(2-ethylpiperidin-1-yl)methyl]phenol

• ChemBase ID: 526470
• Molecular Formular: C21H24N2OS
• Molecular Mass: 352.49306
• Monoisotopic Mass: 352.1609344
• SMILES: c1(nc2c(s1)cccc2)c1cc(CN2C(CC)CCCC2)c(cc1)O
• Canonical SMILES: CCC1CCCCN1Cc1cc(ccc1O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H24N2OS/c1-2-17-7-5-6-12-23(17)14-16-13-15(10-11-19(16)24)21-22-18-8-3-4-9-20(18)25-21/h3-4,8-11,13,17,24H,2,5-7,12,14H2,1H3
• InChIKey: ICOJXYJVENTMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-2-[(2-ethylpiperidin-1-yl)methyl]phenol
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-2-[(2-ethylpiperidin-1-yl)methyl]phenol
• Synonyms: 4-(1,3-benzothiazol-2-yl)-2-[(2-ethyl-1-piperidinyl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.248526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6208568
• LogD (pH = 7.4): 4.0088663
• Log P: 4.215156
• Molar Refractivity: 113.8387 cm^3
• Polarizability: 42.08633 Å^3
• Polar Surface Area: 36.36 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: 5.79
• LOG S: -4.43
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3