1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carbonitrile

• ChemBase ID: 602815
• Molecular Formular: C13H19N3S
• Molecular Mass: 249.37506
• Monoisotopic Mass: 249.12996862
• SMILES: n1c(csc1CN1CC(C#N)CCC1)C(C)C
• Canonical SMILES: N#CC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C13H19N3S/c1-10(2)12-9-17-13(15-12)8-16-5-3-4-11(6-14)7-16/h9-11H,3-5,7-8H2,1-2H3
• InChIKey: XXAZIHPJJUEJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidine-3-carbonitrile
• Synonyms: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1184638
• LogD (pH = 7.4): 2.3054702
• Log P: 2.3084612
• Molar Refractivity: 70.1362 cm^3
• Polarizability: 27.07406 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -2.61
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3