2-[4-(2-methoxyphenoxy)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 788877
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: n1c(scc1C(=O)N)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H19N3O3S/c1-21-13-4-2-3-5-14(13)22-11-6-8-19(9-7-11)16-18-12(10-23-16)15(17)20/h2-5,10-11H,6-9H2,1H3,(H2,17,20)
• InChIKey: WCTXJSCHUFRUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenoxy)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[4-(2-methoxyphenoxy)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[4-(2-methoxyphenoxy)-1-piperidinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.155362
• LogD (pH = 7.4): 2.155363
• Log P: 2.155363
• Molar Refractivity: 88.3221 cm^3
• Polarizability: 33.410778 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.35
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5