N-ethyl-4-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 463617
• Molecular Formular: C22H31N3OS
• Molecular Mass: 385.56604
• Monoisotopic Mass: 385.21878363
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)c(ncs1)C
• Canonical SMILES: CCN(C(=O)c1scnc1C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H31N3OS/c1-4-25(22(26)21-18(3)23-16-27-21)15-19-9-12-24(13-10-19)14-11-20-8-6-5-7-17(20)2/h5-8,16,19H,4,9-15H2,1-3H3
• InChIKey: KTQJOAKWBBNNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-4-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-ethyl-4-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24492387
• LogD (pH = 7.4): 1.6838448
• Log P: 3.5646112
• Molar Refractivity: 113.9403 cm^3
• Polarizability: 43.20467 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.42
• LOG S: -3.68
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6