1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 562760
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2ccncc2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)CCc1ccncc1
• InChI: InChI=1S/C18H25N5O2/c1-18(2,25)16-13-23(21-20-16)15-7-11-22(12-8-15)17(24)4-3-14-5-9-19-10-6-14/h5-6,9-10,13,15,25H,3-4,7-8,11-12H2,1-2H3
• InChIKey: AKLYUPKGOXQGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 2-{1-[1-(3-pyridin-4-ylpropanoyl)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): 0.5342523
• LogD (pH = 7.4): 0.6490776
• Log P: 0.6508188
• 摩尔折射率: 105.7076 cm^3
• 极化性: 36.322758 Å^3
• 极化表面积: 84.14 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: -1.6
• LOG S: -0.35
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5