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

• ChemBase ID: 630745
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(CC1)CC1CCCCC1
• Canonical SMILES: C1CCC(CC1)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H27N5/c1-2-5-16(6-3-1)14-23-11-8-18(9-12-23)24-15-19(21-22-24)17-7-4-10-20-13-17/h4,7,10,13,15-16,18H,1-3,5-6,8-9,11-12,14H2
• InChIKey: YHOBKUZQHSHTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.51220727
• LogD (pH = 7.4): 0.25191495
• Log P: 2.9767227
• Molar Refractivity: 107.1218 cm^3
• Polarizability: 38.43279 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: 2.95
• LOG S: -3.09
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4