6-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 787339
• Molecular Formular: C16H21N7S
• Molecular Mass: 343.44984
• Monoisotopic Mass: 343.15791471
• SMILES: n1(c(nnc1)SCCNC1CCN(c2ncc(C#N)cc2)CC1)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NCCSc1nncn1C
• InChI: InChI=1S/C16H21N7S/c1-22-12-20-21-16(22)24-9-6-18-14-4-7-23(8-5-14)15-3-2-13(10-17)11-19-15/h2-3,11-12,14,18H,4-9H2,1H3
• InChIKey: WFRKKIKKXHPQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-({2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}amino)piperidin-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.21346
• LogD (pH = 7.4): -1.1030777
• Log P: 0.9571861
• Molar Refractivity: 99.1133 cm^3
• Polarizability: 36.460163 Å^3
• Polar Surface Area: 82.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -2.17
• Polar Surface Area: 82.66 Å^2
• Rotatable Bonds: 6