3-(piperidin-3-yl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}benzamide

• ChemBase ID: 657383
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: n1c(scc1CCNC(=O)c1cc(C2CNCCC2)ccc1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C20H27N3OS/c1-14(2)20-23-18(13-25-20)8-10-22-19(24)16-6-3-5-15(11-16)17-7-4-9-21-12-17/h3,5-6,11,13-14,17,21H,4,7-10,12H2,1-2H3,(H,22,24)
• InChIKey: QLDFMRORLWYWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-3-yl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}benzamide
• IUPAC Traditional name: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.081579015
• LogD (pH = 7.4): 0.8248904
• Log P: 3.2989182
• Molar Refractivity: 103.0174 cm^3
• Polarizability: 39.57685 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -4.34
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6