2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 574947
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(nnnc1C)CC(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)Cn1nnnc1C
• InChI: InChI=1S/C18H22N8O/c1-14-21-22-23-26(14)13-17(27)24-8-3-5-16(12-24)18-20-7-9-25(18)11-15-4-2-6-19-10-15/h2,4,6-7,9-10,16H,3,5,8,11-13H2,1H3
• InChIKey: CEJIRUNCPJAMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(5-methyl-1H-tetrazol-1-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.059972
• LogD (pH = 7.4): -0.27438003
• Log P: -0.24514964
• 摩尔折射率: 112.0656 cm^3
• 极化性: 37.432503 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -0.74
• LOG S: -1.25
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5