4-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyridine

• ChemBase ID: 614498
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2ccncc2)CC1)c1cscc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)Cn1nnc(c1)c1cscc1
• InChI: InChI=1S/C18H19N5OS/c24-18(15-1-6-19-7-2-15)22-8-3-14(4-9-22)11-23-12-17(20-21-23)16-5-10-25-13-16/h1-2,5-7,10,12-14H,3-4,8-9,11H2
• InChIKey: YWGNDDPNHTVWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 4-(4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyridine
• Synonyms: 4-[(4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)carbonyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1816778
• LogD (pH = 7.4): 2.1845145
• Log P: 2.184551
• Molar Refractivity: 108.2423 cm^3
• Polarizability: 37.647133 Å^3
• Polar Surface Area: 63.91 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: 1.25
• LOG S: -2.85
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4