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

• ChemBase ID: 573209
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(c(ncc1)C1CCN(c2c(nccn2)OC)CC1)Cc1ccncc1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6O/c1-26-19-18(21-8-9-23-19)24-11-4-16(5-12-24)17-22-10-13-25(17)14-15-2-6-20-7-3-15/h2-3,6-10,13,16H,4-5,11-12,14H2,1H3
• InChIKey: NIGFRFUGLZKSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.46588954
• LogD (pH = 7.4): 1.5486126
• Log P: 1.6819623
• Molar Refractivity: 99.8071 cm^3
• Polarizability: 37.46896 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -2.02
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5