2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-methylpyridine

• ChemBase ID: 457422
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: c1(C2CN(c3ncccc3C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1ncccc1C
• InChI: InChI=1S/C18H26N4/c1-3-4-11-21-13-10-20-18(21)16-8-6-12-22(14-16)17-15(2)7-5-9-19-17/h5,7,9-10,13,16H,3-4,6,8,11-12,14H2,1-2H3
• InChIKey: BVCJDJRHJFYIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-methylpyridine
• IUPAC Traditional name: 2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-methylpyridine
• Synonyms: 2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8529043
• LogD (pH = 7.4): 3.7178726
• Log P: 3.9492755
• Molar Refractivity: 91.4924 cm^3
• Polarizability: 34.433662 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: 2
• H Donor: 0
• Log P: 3.07
• LOG S: -4.0
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5