N-(1,3-benzothiazol-5-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 777108
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1cc2ncsc2cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C19H23N5OS/c1-14-20-8-11-23(14)10-7-16-4-2-3-9-24(16)19(25)22-15-5-6-18-17(12-15)21-13-26-18/h5-6,8,11-13,16H,2-4,7,9-10H2,1H3,(H,22,25)
• InChIKey: FTWTYBAWIUPQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-5-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-5-yl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-1,3-benzothiazol-5-yl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.878629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4520622
• LogD (pH = 7.4): 2.220126
• Log P: 2.4650733
• Molar Refractivity: 103.5206 cm^3
• Polarizability: 40.127384 Å^3
• Polar Surface Area: 63.05 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: 1.61
• LOG S: -3.27
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4