1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(propan-2-yl)urea

• ChemBase ID: 427616
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)NC(C)C)CCC1
• Canonical SMILES: CC(NC(=O)NC1CCCN(C1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C16H22N4OS/c1-11(2)17-15(21)18-12-6-5-9-20(10-12)16-19-13-7-3-4-8-14(13)22-16/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H2,17,18,21)
• InChIKey: ICRDUUKOYURGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-isopropylurea
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.887758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.056248
• LogD (pH = 7.4): 3.0567007
• Log P: 3.0567064
• Molar Refractivity: 88.3762 cm^3
• Polarizability: 34.93635 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.14
• LOG S: -3.35
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 3