1-(piperidin-3-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 840967
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C19H27N5OS/c25-19(17-12-24(23-22-17)11-14-4-3-8-20-10-14)21-9-7-15-13-26-18-6-2-1-5-16(15)18/h12-14,20H,1-11H2,(H,21,25)
• InChIKey: HCJSKMWYFOGSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(piperidin-3-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(piperidin-3-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2264187
• LogD (pH = 7.4): 0.24529786
• Log P: 2.8559597
• Molar Refractivity: 115.6908 cm^3
• Polarizability: 39.292423 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.86
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6