3-(1,3-benzothiazol-2-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 416903
• Molecular Formular: C25H24N4OS
• Molecular Mass: 428.54926
• Monoisotopic Mass: 428.16708241
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CCC(c2nc(ncc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)c1ccccc1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N4OS/c30-24(11-10-23-27-21-8-4-5-9-22(21)31-23)29-16-13-18(14-17-29)20-12-15-26-25(28-20)19-6-2-1-3-7-19/h1-9,12,15,18H,10-11,13-14,16-17H2
• InChIKey: LEIZBZGWPPDRAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[4-(2-phenyl-4-pyrimidinyl)-1-piperidinyl]propyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5922766
• LogD (pH = 7.4): 4.592423
• Log P: 4.592425
• Molar Refractivity: 132.5414 cm^3
• Polarizability: 48.936985 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -6.18
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5