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

• ChemBase编号: 725725
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2c(nccn2)OC)CCC1
• Canonical SMILES: COc1nccnc1N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-26-19-18(21-7-8-23-19)24-10-3-5-16(14-24)17-22-9-11-25(17)13-15-4-2-6-20-12-15/h2,4,6-9,11-12,16H,3,5,10,13-14H2,1H3
• InChIKey: LDRSYIQILHYRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-methoxy-3-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazine
• 别名: 2-methoxy-3-{3-[1-(3-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): 0.75214255
• LogD (pH = 7.4): 1.7310827
• Log P: 1.8378698
• 摩尔折射率: 99.6531 cm^3
• 极化性: 37.47017 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: 1.86
• LOG S: -2.04
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5