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

• ChemBase ID: 512371
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cnccc2)CC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-2-3-6-17-14-23(21-20-17)13-15-7-10-22(11-8-15)18(24)16-5-4-9-19-12-16/h4-5,9,12,14-15H,2-3,6-8,10-11,13H2,1H3
• InChIKey: VKVKXDQOYSUSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0871258
• LogD (pH = 7.4): 2.0920138
• Log P: 2.0920765
• Molar Refractivity: 104.7927 cm^3
• Polarizability: 35.324673 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.32
• LOG S: -2.72
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6