2-(2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyridine

• ChemBase ID: 665120
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1(nccc1)CCC1N(CCc2ncccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCn1cccn1)CCc1ccccn1
• InChI: InChI=1S/C17H24N4/c1-3-10-18-16(6-1)8-14-20-12-4-2-7-17(20)9-15-21-13-5-11-19-21/h1,3,5-6,10-11,13,17H,2,4,7-9,12,14-15H2
• InChIKey: YYNBFDDWASCSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyridine
• IUPAC Traditional name: 2-(2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyridine
• Synonyms: 2-(2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1128824
• LogD (pH = 7.4): 0.3260453
• Log P: 2.2151287
• Molar Refractivity: 96.291 cm^3
• Polarizability: 33.056835 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -0.66
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6