4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-methylpyridine

• ChemBase ID: 497413
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H24N4/c1-17-14-22-10-9-20(17)24-12-5-8-19(16-24)21-23-11-13-25(21)15-18-6-3-2-4-7-18/h2-4,6-7,9-11,13-14,19H,5,8,12,15-16H2,1H3
• InChIKey: SXYDHSIBVQLYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-methylpyridine
• IUPAC Traditional name: 4-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-methylpyridine
• Synonyms: 4-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8531929
• LogD (pH = 7.4): 2.726503
• Log P: 3.755392
• Molar Refractivity: 101.9179 cm^3
• Polarizability: 38.51236 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.18
• LOG S: -4.34
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4