1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 557849
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: c1(C(=O)N2CCC(c3nnc[nH]3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C16H20N4OS/c21-16(14-13-4-2-1-3-12(13)9-22-14)20-7-5-11(6-8-20)15-17-10-18-19-15/h9-11H,1-8H2,(H,17,18,19)
• InChIKey: DDMUIAPXKJTYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.889371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9499842
• LogD (pH = 7.4): 1.9489536
• Log P: 1.950219
• Molar Refractivity: 88.7098 cm^3
• Polarizability: 32.344566 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.2
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2