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

• ChemBase编号: 683827
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1(c(ncc1)C1CCN(c2nccnc2)CC1)Cc1ccncc1
• Canonical SMILES: c1cnc(cn1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H20N6/c1-5-19-6-2-15(1)14-24-12-9-22-18(24)16-3-10-23(11-4-16)17-13-20-7-8-21-17/h1-2,5-9,12-13,16H,3-4,10-11,14H2
• InChIKey: SHSFUHQBOSGFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazine
• 别名: 2-{4-[1-(pyridin-4-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): 0.029043332
• LogD (pH = 7.4): 1.1118255
• Log P: 1.245176
• 摩尔折射率: 93.0304 cm^3
• 极化性: 34.938038 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: 0.7
• LOG S: -0.83
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4