3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 412127
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n1(c(nnc1)CCNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NCCc1nncn1C
• InChI: InChI=1S/C22H33N5O2/c1-22(2,3)15-27-12-9-18(10-13-27)29-19-7-5-6-17(14-19)21(28)23-11-8-20-25-24-16-26(20)4/h5-7,14,16,18H,8-13,15H2,1-4H3,(H,23,28)
• InChIKey: VGUQZNRMVWLJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.595754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5841868
• LogD (pH = 7.4): -0.115466006
• Log P: 1.7184078
• 摩尔折射率: 116.7964 cm^3
• 极化性: 44.0231 Å^3

Provided by Chembridge

• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.92