1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 662741
• Molecular Formular: C13H23N5OS
• Molecular Mass: 297.41962
• Monoisotopic Mass: 297.16233138
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)CSC(C)C)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)CSC(C)C
• InChI: InChI=1S/C13H23N5OS/c1-10(2)20-9-13(19)17-5-3-12(4-6-17)18-8-11(7-14)15-16-18/h8,10,12H,3-7,9,14H2,1-2H3
• InChIKey: FBHNZCLMNGQQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(aminomethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(isopropylsulfanyl)ethanone
• Synonyms: 1-(1-{1-[(isopropylthio)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9033482
• LogD (pH = 7.4): -1.237751
• Log P: -0.3394275
• Molar Refractivity: 92.7379 cm^3
• Polarizability: 31.599524 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.06
• LOG S: -1.78
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5