4-(1,3-benzothiazol-2-yl)-2-{[2-(hydroxymethyl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 418757
• Molecular Formular: C20H22N2O2S
• Molecular Mass: 354.46588
• Monoisotopic Mass: 354.14019895
• SMILES: c1(nc2c(s1)cccc2)c1cc(CN2C(CO)CCCC2)c(cc1)O
• Canonical SMILES: OCC1CCCCN1Cc1cc(ccc1O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H22N2O2S/c23-13-16-5-3-4-10-22(16)12-15-11-14(8-9-18(15)24)20-21-17-6-1-2-7-19(17)25-20/h1-2,6-9,11,16,23-24H,3-5,10,12-13H2
• InChIKey: VNMHNPGWSNREHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.560794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0153487
• LogD (pH = 7.4): 2.5375605
• Log P: 2.778453
• Molar Refractivity: 110.8584 cm^3
• Polarizability: 40.82413 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.1
• LOG S: -3.62
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4