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

• ChemBase ID: 788432
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: N1(Cc2ncccc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: c1ccc(nc1)CN1CCCCC1CCn1ccnc1
• InChI: InChI=1S/C16H22N4/c1-3-8-18-15(5-1)13-20-10-4-2-6-16(20)7-11-19-12-9-17-14-19/h1,3,5,8-9,12,14,16H,2,4,6-7,10-11,13H2
• InChIKey: HRNYGGQDQXJFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1703933
• LogD (pH = 7.4): 0.7612597
• Log P: 1.6554619
• Molar Refractivity: 80.5397 cm^3
• Polarizability: 31.293846 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.09
• LOG S: 0.2
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5