({1-[(1-{furo[3,2-c]pyridin-4-yl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine

• ChemBase编号: 750283
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c2c(occ2)ccn1)N1CC(Cn2nnc(c2)CN(C)C)CCC1
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCCN(C1)c1nccc2c1cco2)C
• InChI: InChI=1S/C18H24N6O/c1-22(2)12-15-13-24(21-20-15)11-14-4-3-8-23(10-14)18-16-6-9-25-17(16)5-7-19-18/h5-7,9,13-14H,3-4,8,10-12H2,1-2H3
• InChIKey: MYHCBUAKFXPJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(1-{furo[3,2-c]pyridin-4-yl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine
• IUPAC传统名: ({1-[(1-{furo[3,2-c]pyridin-4-yl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methyl)dimethylamine
• 别名: ({1-[(1-furo[3,2-c]pyridin-4-ylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36423734
• LogD (pH = 7.4): 1.8812264
• Log P: 1.999091
• 摩尔折射率: 109.0054 cm^3
• 极化性: 37.763298 Å^3
• 极化表面积: 63.22 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.14
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5