N-[1-(cyclohexylmethyl)piperidin-3-yl]-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 554658
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: C(=O)(c1cc2ncsc2cc1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ncs2)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H27N3OS/c24-20(16-8-9-19-18(11-16)21-14-25-19)22-17-7-4-10-23(13-17)12-15-5-2-1-3-6-15/h8-9,11,14-15,17H,1-7,10,12-13H2,(H,22,24)
• InChIKey: JUDQTUCTJJAANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1,3-benzothiazole-5-carboxamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.70277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5385466
• LogD (pH = 7.4): 2.0829132
• Log P: 3.7862804
• Molar Refractivity: 102.0791 cm^3
• Polarizability: 40.628628 Å^3
• Polar Surface Area: 45.23 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: 4.86
• LOG S: -4.68
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4