N-(4-methoxyphenyl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-amine

• ChemBase ID: 324534
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: n1c(sc2c1cc(C(=O)N1CC(Nc3ccc(cc3)OC)CCC1)cc2)C
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C21H23N3O2S/c1-14-22-19-12-15(5-10-20(19)27-14)21(25)24-11-3-4-17(13-24)23-16-6-8-18(26-2)9-7-16/h5-10,12,17,23H,3-4,11,13H2,1-2H3
• InChIKey: UTFFKEALQTWJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(4-methoxyphenyl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-amine
• Synonyms: N-(4-methoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7532415
• LogD (pH = 7.4): 3.1097927
• Log P: 3.1169212
• Molar Refractivity: 108.3984 cm^3
• Polarizability: 41.943573 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -5.33
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3