4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

• ChemBase ID: 521725
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: c1(nc2c(s1)CCCC2)NC(=O)C1(CCNCC1)C
• Canonical SMILES: O=C(C1(C)CCNCC1)Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C14H21N3OS/c1-14(6-8-15-9-7-14)12(18)17-13-16-10-4-2-3-5-11(10)19-13/h15H,2-9H2,1H3,(H,16,17,18)
• InChIKey: ROSOSYGIAMDHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• Synonyms: 4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.880148
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.55258536
• LogD (pH = 7.4): 0.054369412
• Log P: 2.2387512
• Molar Refractivity: 77.5318 cm^3
• Polarizability: 29.488182 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.03
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2