3-(1,3-benzothiazol-2-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 363911
• Molecular Formular: C25H28N2O3S
• Molecular Mass: 436.56642
• Monoisotopic Mass: 436.18206377
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C25H28N2O3S/c1-17(2)30-20-9-5-7-18(15-20)25(29)19-8-6-14-27(16-19)24(28)13-12-23-26-21-10-3-4-11-22(21)31-23/h3-5,7,9-11,15,17,19H,6,8,12-14,16H2,1-2H3
• InChIKey: DUUAKYXHFPAXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.246956
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.300674
• LogD (pH = 7.4): 4.3007765
• Log P: 4.3007774
• Molar Refractivity: 121.7539 cm^3
• Polarizability: 48.522583 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.41
• LOG S: -5.45
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6