3-{[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}piperidin-3-ol

• ChemBase编号: 359718
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n12c(nnc1CCN(CC1(O)CNCCC1)CC2)Cc1cnccc1
• Canonical SMILES: OC1(CCCNC1)CN1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C18H26N6O/c25-18(5-2-7-20-13-18)14-23-8-4-16-21-22-17(24(16)10-9-23)11-15-3-1-6-19-12-15/h1,3,6,12,20,25H,2,4-5,7-11,13-14H2
• InChIKey: CMSFKCREWGCIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}piperidin-3-ol
• 别名: 3-{[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.481979
• LogD (pH = 7.4): -3.2244635
• Log P: -0.72738886
• 摩尔折射率: 97.849 cm^3
• 极化性: 37.195015 Å^3
• 极化表面积: 79.1 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: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -0.27
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4