4-(1H-imidazol-1-ylmethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidine

• ChemBase ID: 420320
• Molecular Formular: C20H24N4S
• Molecular Mass: 352.49636
• Monoisotopic Mass: 352.17216779
• SMILES: c1(ncc(s1)CN1CCC(Cn2cncc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H24N4S/c1-16-4-2-3-5-19(16)20-22-12-18(25-20)14-23-9-6-17(7-10-23)13-24-11-8-21-15-24/h2-5,8,11-12,15,17H,6-7,9-10,13-14H2,1H3
• InChIKey: VEFBWSTYRQURCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidine
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23296781
• LogD (pH = 7.4): 2.305491
• Log P: 3.6197557
• Molar Refractivity: 113.9265 cm^3
• Polarizability: 40.16752 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -3.81
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5