2-(4-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 735316
• Molecular Formular: C20H18N6OS
• Molecular Mass: 390.46152
• Monoisotopic Mass: 390.12628023
• SMILES: c1(nnn(c1)C1CCN(c2c(C#N)cccn2)CC1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nnn(c1)C1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C20H18N6OS/c21-12-16-4-1-7-22-20(16)25-8-5-17(6-9-25)26-13-18(23-24-26)19-11-15(14-28-19)3-2-10-27/h1,4,7,11,13-14,17,27H,5-6,8-10H2
• InChIKey: OSADWBCLNPMLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1,2,3-triazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(4-{4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088978
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6868274
• LogD (pH = 7.4): 2.687744
• Log P: 2.6877556
• Molar Refractivity: 117.2481 cm^3
• Polarizability: 40.99124 Å^3
• Polar Surface Area: 90.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -4.19
• Polar Surface Area: 90.86 Å^2
• Rotatable Bonds: 5