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

• ChemBase ID: 852967
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: c1(ncc(s1)CNC(=O)CCC1CN(CCC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CNC(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C20H27N3O2S/c1-23-11-5-6-15(14-23)9-10-19(24)21-12-16-13-22-20(26-16)17-7-3-4-8-18(17)25-2/h3-4,7-8,13,15H,5-6,9-12,14H2,1-2H3,(H,21,24)
• InChIKey: GCSQSCJNZFJNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46986324
• LogD (pH = 7.4): 1.0793234
• Log P: 2.7739418
• Molar Refractivity: 115.3579 cm^3
• Polarizability: 41.321354 Å^3
• Polar Surface Area: 54.46 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: 2.72
• LOG S: -4.25
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7