4-(1H-imidazol-1-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine

• ChemBase ID: 664080
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: n1c(scc1)CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: c1csc(n1)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C13H18N4S/c1-5-16(10-13-15-4-8-18-13)6-2-12(1)9-17-7-3-14-11-17/h3-4,7-8,11-12H,1-2,5-6,9-10H2
• InChIKey: NYTBTSQJWVSUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4578346
• LogD (pH = 7.4): 0.6246611
• Log P: 1.0222911
• Molar Refractivity: 73.3266 cm^3
• Polarizability: 28.122269 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -1.54
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4