N-ethyl-4-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 520426
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCCC1CCc1ccccc1)C
• InChI: InChI=1S/C20H27N3OS/c1-3-21-20-22-15(2)18(25-20)19(24)23-14-8-7-11-17(23)13-12-16-9-5-4-6-10-16/h4-6,9-10,17H,3,7-8,11-14H2,1-2H3,(H,21,22)
• InChIKey: IXZZFYADSCVYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-ethyl-4-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N-ethyl-4-methyl-5-{[2-(2-phenylethyl)-1-piperidinyl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.339534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0753317
• LogD (pH = 7.4): 4.0755105
• Log P: 4.075513
• Molar Refractivity: 104.7103 cm^3
• Polarizability: 39.280983 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.3
• LOG S: -4.62
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6