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

• ChemBase编号: 684389
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2nccnc2)CCC1
• Canonical SMILES: C1CC(CN(C1)c1cnccn1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H20N6/c1-2-16(14-23(10-1)17-12-20-7-8-21-17)18-22-9-11-24(18)13-15-3-5-19-6-4-15/h3-9,11-12,16H,1-2,10,13-14H2
• InChIKey: DSRCTBQSWAHFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazine
• 别名: 2-{3-[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): 0.21346378
• LogD (pH = 7.4): 1.2917554
• Log P: 1.4010835
• 摩尔折射率: 92.8764 cm^3
• 极化性: 34.93763 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