1-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase ID: 448875
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: n1c([nH]nc1)SCCNC1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C(NC1CCN(CC1)c1ccc2c(c1)OCO2)CSc1ncn[nH]1
• InChI: InChI=1S/C16H21N5O2S/c1-2-14-15(23-11-22-14)9-13(1)21-6-3-12(4-7-21)17-5-8-24-16-18-10-19-20-16/h1-2,9-10,12,17H,3-8,11H2,(H,18,19,20)
• InChIKey: YEKUBFJXDFUZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidin-4-amine
• Synonyms: 1-(1,3-benzodioxol-5-yl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1879935
• LogD (pH = 7.4): -0.03470897
• Log P: 0.11353965
• Molar Refractivity: 95.7958 cm^3
• Polarizability: 36.230206 Å^3
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -2.42
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 6