1-(1H-imidazol-4-ylmethyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 830983
• Molecular Formular: C16H21N3S
• Molecular Mass: 287.42304
• Monoisotopic Mass: 287.14561869
• SMILES: n1c(c[nH]c1)CN1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H21N3S/c1-13-4-2-3-5-16(13)20-15-6-8-19(9-7-15)11-14-10-17-12-18-14/h2-5,10,12,15H,6-9,11H2,1H3,(H,17,18)
• InChIKey: UOFKXZMDJMDSDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-4-[(2-methylphenyl)thio]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7729096
• LogD (pH = 7.4): 2.2615888
• Log P: 2.6216094
• Molar Refractivity: 86.4528 cm^3
• Polarizability: 33.408203 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.59
• LOG S: -2.5
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4