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

• ChemBase ID: 546649
• Molecular Formular: C20H22N2OS
• Molecular Mass: 338.46648
• Monoisotopic Mass: 338.14528433
• SMILES: c1(nc2c(s1)cccc2)c1cc(CN2C(C)CCCC2)c(cc1)O
• Canonical SMILES: CC1CCCCN1Cc1cc(ccc1O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H22N2OS/c1-14-6-4-5-11-22(14)13-16-12-15(9-10-18(16)23)20-21-17-7-2-3-8-19(17)24-20/h2-3,7-10,12,14,23H,4-6,11,13H2,1H3
• InChIKey: DOMWNLXQXNWXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.24459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1287408
• LogD (pH = 7.4): 3.5249693
• Log P: 3.7135313
• Molar Refractivity: 109.3147 cm^3
• Polarizability: 40.23974 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.26
• LOG S: -4.47
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3