5-(1H-imidazol-1-ylmethyl)-2-[3-(2-methylphenyl)piperidin-1-yl]pyridine

• ChemBase ID: 855670
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C21H24N4/c1-17-5-2-3-7-20(17)19-6-4-11-25(15-19)21-9-8-18(13-23-21)14-24-12-10-22-16-24/h2-3,5,7-10,12-13,16,19H,4,6,11,14-15H2,1H3
• InChIKey: WEHXPWSPNWQOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-ylmethyl)-2-[3-(2-methylphenyl)piperidin-1-yl]pyridine
• IUPAC Traditional name: 5-(imidazol-1-ylmethyl)-2-[3-(2-methylphenyl)piperidin-1-yl]pyridine
• Synonyms: 5-(1H-imidazol-1-ylmethyl)-2-[3-(2-methylphenyl)-1-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.731085
• LogD (pH = 7.4): 4.041393
• Log P: 4.150318
• Molar Refractivity: 102.8571 cm^3
• Polarizability: 38.515255 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: 3.25
• LOG S: -4.4
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4