4-methyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase ID: 493209
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2nccc(c2)C)CCC1
• Canonical SMILES: Cc1ccnc(c1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H23N5/c1-16-6-8-22-19(12-16)24-10-3-5-18(15-24)20-23-9-11-25(20)14-17-4-2-7-21-13-17/h2,4,6-9,11-13,18H,3,5,10,14-15H2,1H3
• InChIKey: LBQIEDFWUZGVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC Traditional name: 4-methyl-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• Synonyms: 4-methyl-2-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7476602
• LogD (pH = 7.4): 2.8119335
• Log P: 3.1321774
• Molar Refractivity: 100.0745 cm^3
• Polarizability: 37.60098 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -1.83
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4