3-({3-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 462123
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c2n(ccn2)C)n(C2CN(Cc3cnccc3)CCC2)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C18H22N6/c1-22-10-7-20-17(22)18-21-8-11-24(18)16-5-3-9-23(14-16)13-15-4-2-6-19-12-15/h2,4,6-8,10-12,16H,3,5,9,13-14H2,1H3
• InChIKey: USVRFCKIXUENMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({3-[2-(1-methylimidazol-2-yl)imidazol-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 1-methyl-1'-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2469906
• LogD (pH = 7.4): 0.61349255
• Log P: 1.5769827
• 摩尔折射率: 114.514 cm^3
• 极化性: 35.77024 Å^3
• 极化表面积: 51.77 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: 1.33
• LOG S: -0.38
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4