N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 363772
• Molecular Formular: C22H23N3OS
• Molecular Mass: 377.50252
• Monoisotopic Mass: 377.15618337
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)c2cc3ncsc3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ncs2)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3OS/c26-22(17-7-8-21-20(12-17)23-14-27-21)24-18-6-3-9-25(13-18)19-10-15-4-1-2-5-16(15)11-19/h1-2,4-5,7-8,12,14,18-19H,3,6,9-11,13H2,(H,24,26)
• InChIKey: ANJFQOLMJZOLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1,3-benzothiazole-5-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.702766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8783825
• LogD (pH = 7.4): 2.6226408
• Log P: 3.7847872
• Molar Refractivity: 108.6815 cm^3
• Polarizability: 42.706127 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.1
• LOG S: -5.19
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3