N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide

• ChemBase ID: 678836
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(C2CNCCC2)ccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cccc(c2)C2CCCNC2)nnc1C
• InChI: InChI=1S/C19H27N5OS/c1-3-24-14(2)22-23-19(24)26-11-10-21-18(25)16-7-4-6-15(12-16)17-8-5-9-20-13-17/h4,6-7,12,17,20H,3,5,8-11,13H2,1-2H3,(H,21,25)
• InChIKey: WUSCYUITSXZCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5068947
• LogD (pH = 7.4): -0.76428723
• Log P: 1.7097105
• Molar Refractivity: 109.1585 cm^3
• Polarizability: 40.7361 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -4.05
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7