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

• ChemBase ID: 787436
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: n1n(cc(n1)CN1C(c2ncccc2)CCCC1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)C1CCCCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-2-8-17(9-3-1)24-15-16(21-22-24)14-23-13-7-5-11-19(23)18-10-4-6-12-20-18/h1-4,6,8-10,12,15,19H,5,7,11,13-14H2
• InChIKey: QJBHJWITTMOXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7404819
• LogD (pH = 7.4): 3.3350732
• Log P: 3.3516521
• Molar Refractivity: 94.618 cm^3
• Polarizability: 37.088535 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: 2.28
• LOG S: -1.17
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4