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

• ChemBase编号: 514236
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2nccnc2)CCC1
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C18H20N6/c1-3-15(11-19-5-1)13-24-10-8-22-18(24)16-4-2-9-23(14-16)17-12-20-6-7-21-17/h1,3,5-8,10-12,16H,2,4,9,13-14H2
• InChIKey: HWDMNWOLOLCUKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31529364
• LogD (pH = 7.4): 1.294293
• Log P: 1.4010835
• 摩尔折射率: 92.8764 cm^3
• 极化性: 34.939255 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -0.86
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4