3-(1,3-benzothiazol-5-yl)-1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}urea

• ChemBase ID: 380957
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: C(=O)(Nc1cc2ncsc2cc1)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncs2)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H22N4O2S/c25-17-3-1-2-14(10-17)12-24-8-6-15(7-9-24)22-20(26)23-16-4-5-19-18(11-16)21-13-27-19/h1-5,10-11,13,15,25H,6-9,12H2,(H2,22,23,26)
• InChIKey: VACLRWDLNOMDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-5-yl)-1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}urea
• IUPAC Traditional name: 3-(1,3-benzothiazol-5-yl)-1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}urea
• Synonyms: N-1,3-benzothiazol-5-yl-N'-[1-(3-hydroxybenzyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.436176
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.28753874
• LogD (pH = 7.4): 2.0375824
• Log P: 2.5096135
• Molar Refractivity: 107.6097 cm^3
• Polarizability: 41.83488 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.19
• LOG S: -3.28
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 4