3-[1-(1-cyclooctylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]pyridine

• ChemBase ID: 517109
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(CC1)C1CCCCCCC1
• Canonical SMILES: C1CCCCC(CC1)N1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C20H29N5/c1-2-4-8-18(9-5-3-1)24-13-10-19(11-14-24)25-16-20(22-23-25)17-7-6-12-21-15-17/h6-7,12,15-16,18-19H,1-5,8-11,13-14H2
• InChIKey: KREHLNATBJXMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-cyclooctylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]pyridine
• IUPAC Traditional name: 3-[1-(1-cyclooctylpiperidin-4-yl)-1,2,3-triazol-4-yl]pyridine
• Synonyms: 3-[1-(1-cyclooctylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.05027911
• LogD (pH = 7.4): 0.62366617
• Log P: 3.5508473
• Molar Refractivity: 111.593 cm^3
• Polarizability: 40.2785 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -3.54
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3