2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1,3-benzothiazole

• ChemBase ID: 313998
• Molecular Formular: C22H24N2O3S
• Molecular Mass: 396.50256
• Monoisotopic Mass: 396.15076364
• SMILES: n1c(sc2c1cccc2)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H24N2O3S/c1-26-18-10-9-15(12-19(18)27-2)22(25)16-6-5-11-24(13-16)14-21-23-17-7-3-4-8-20(17)28-21/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3
• InChIKey: RUVWMAKNAXDLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1,3-benzothiazole
• Synonyms: [1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl](3,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.539192
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1896756
• LogD (pH = 7.4): 3.6192653
• Log P: 3.7959497
• Molar Refractivity: 109.9698 cm^3
• Polarizability: 43.993843 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.97
• LOG S: -3.08
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4