3-(1H-1,2,3-benzotriazol-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 424887
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1nc2c(n1CCC(=O)N1CCN(c3cc(nc(c3)C)C)CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H24N6O/c1-15-13-17(14-16(2)21-15)24-9-11-25(12-10-24)20(27)7-8-26-19-6-4-3-5-18(19)22-23-26/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: NPVOWVNXJMDIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-3-oxopropyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34773618
• LogD (pH = 7.4): -0.048402324
• Log P: 1.5636715
• 摩尔折射率: 115.2484 cm^3
• 极化性: 40.500416 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4