3-(1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 363785
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)N)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCCC(C1)CCC(=O)N
• InChI: InChI=1S/C19H25N3O2S/c1-24-17-7-3-2-6-16(17)19-21-11-15(25-19)13-22-10-4-5-14(12-22)8-9-18(20)23/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3,(H2,20,23)
• InChIKey: HGMZFDOCJRNHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: 3-(1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: 3-(1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.13526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32136267
• LogD (pH = 7.4): 1.4306562
• Log P: 2.5502658
• Molar Refractivity: 110.4612 cm^3
• Polarizability: 39.47993 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.68
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 7