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

• ChemBase ID: 683062
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ccccc2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)OCc1ccccc1)N
• InChI: InChI=1S/C18H23N3O2S/c1-2-15-16(24-18(19)20-15)17(22)21-10-8-14(9-11-21)23-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,19,20)
• InChIKey: KXRXVZNDNJYZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.810612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4333458
• LogD (pH = 7.4): 2.4353342
• Log P: 2.4353597
• Molar Refractivity: 96.4025 cm^3
• Polarizability: 36.304867 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.27
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5