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

• ChemBase ID: 623264
• Molecular Formular: C17H19N5S
• Molecular Mass: 325.43126
• Monoisotopic Mass: 325.13611663
• SMILES: n1nc(cn1C1CCN(Cc2sccc2)CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1nnn(c1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H19N5S/c1-2-8-18-16(5-1)17-13-22(20-19-17)14-6-9-21(10-7-14)12-15-4-3-11-23-15/h1-5,8,11,13-14H,6-7,9-10,12H2
• InChIKey: AFVYNICFNIEWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC Traditional name: 2-{1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• Synonyms: 2-{1-[1-(2-thienylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2297348
• LogD (pH = 7.4): 1.4291077
• Log P: 2.8856442
• Molar Refractivity: 102.5073 cm^3
• Polarizability: 36.33654 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -2.23
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4