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

• ChemBase ID: 579493
• Molecular Formular: C23H24N2O3S
• Molecular Mass: 408.51326
• Monoisotopic Mass: 408.15076364
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H24N2O3S/c1-28-19-10-4-2-8-17(19)23(27)16-7-6-14-25(15-16)22(26)13-12-21-24-18-9-3-5-11-20(18)29-21/h2-5,8-11,16H,6-7,12-15H2,1H3
• InChIKey: BSXCGAORZQJQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.925415
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.527291
• LogD (pH = 7.4): 3.5273933
• Log P: 3.5273945
• Molar Refractivity: 112.5865 cm^3
• Polarizability: 44.839996 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.57
• LOG S: -4.43
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5