3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 476974
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: c1(nc2c(s1)cccc2)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H27N3O2S/c1-28-19-8-4-6-18(14-19)15-24-22(27)12-11-17-7-5-13-26(16-17)23-25-20-9-2-3-10-21(20)29-23/h2-4,6,8-10,14,17H,5,7,11-13,15-16H2,1H3,(H,24,27)
• InChIKey: POICACDSTJRJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.364053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6730695
• LogD (pH = 7.4): 4.6735296
• Log P: 4.6735353
• Molar Refractivity: 116.3063 cm^3
• Polarizability: 45.913666 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.72
• LOG S: -6.12
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6