1-(azepan-1-yl)-4-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}butane-1,4-dione

• ChemBase编号: 649594
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCC(=O)N2CCCCCC2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C20H33N5O3/c1-20(2,28)17-15-25(22-21-17)16-9-13-24(14-10-16)19(27)8-7-18(26)23-11-5-3-4-6-12-23/h15-16,28H,3-14H2,1-2H3
• InChIKey: IECWMGFVNOCRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-4-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}butane-1,4-dione
• IUPAC传统名: 1-(azepan-1-yl)-4-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}butane-1,4-dione
• 别名: 2-{1-[1-(4-azepan-1-yl-4-oxobutanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3497888
• LogD (pH = 7.4): 0.3497896
• Log P: 0.3497898
• 摩尔折射率: 117.7935 cm^3
• 极化性: 41.026222 Å^3
• 极化表面积: 91.56 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: 1
• Log P: -0.48
• LOG S: -2.95
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5