N-(1,3-benzothiazol-2-yl)-3-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]propanamide

• ChemBase ID: 377110
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCN1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C(Nc1nc2c(s1)cccc2)CCN1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C20H22N4O2S/c25-18(23-19-22-15-5-1-2-6-16(15)27-19)8-12-24-13-9-20(26,10-14-24)17-7-3-4-11-21-17/h1-7,11,26H,8-10,12-14H2,(H,22,23,25)
• InChIKey: OLOZSAJAPFBEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-3-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-3-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]propanamide
• Synonyms: N-1,3-benzothiazol-2-yl-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.720085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.020099575
• LogD (pH = 7.4): 1.7531365
• Log P: 2.2984226
• Molar Refractivity: 105.291 cm^3
• Polarizability: 41.669716 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.42
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5