({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 700815
• Molecular Formular: C23H33N3OS
• Molecular Mass: 399.59262
• Monoisotopic Mass: 399.23443369
• SMILES: n1c(scc1)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1nccs1)CC1CCCO1
• InChI: InChI=1S/C23H33N3OS/c1-19-5-2-3-6-21(19)16-25-11-8-20(9-12-25)15-26(17-22-7-4-13-27-22)18-23-24-10-14-28-23/h2-3,5-6,10,14,20,22H,4,7-9,11-13,15-18H2,1H3
• InChIKey: REOPMQBKQYPSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• Synonyms: 1-[1-(2-methylbenzyl)piperidin-4-yl]-N-(tetrahydrofuran-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5188619
• LogD (pH = 7.4): 1.3986311
• Log P: 3.7904923
• Molar Refractivity: 117.3137 cm^3
• Polarizability: 45.69155 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.02
• LOG S: -4.54
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 8