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

• ChemBase编号: 573209
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-methoxy-3-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazine
• 别名: 2-methoxy-3-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.46588954
• LogD (pH = 7.4): 1.5486126
• Log P: 1.6819623
• 摩尔折射率: 99.8071 cm^3
• 极化性: 37.46896 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.02
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5