3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 496065
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: c1(nc2c(s1)cccc2)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H27N3O2S/c1-16-14-18(28-2)10-11-19(16)24-22(27)12-9-17-6-5-13-26(15-17)23-25-20-7-3-4-8-21(20)29-23/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15H2,1-2H3,(H,24,27)
• InChIKey: SOMBTTWVWJVTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4795866
• LogD (pH = 7.4): 5.4800463
• Log P: 5.480052
• Molar Refractivity: 118.2933 cm^3
• Polarizability: 45.82722 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.94
• LOG S: -6.85
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5