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

• ChemBase编号: 567770
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(n(cnn1)C)C(NC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NC(c1nncn1C)C
• InChI: InChI=1S/C22H33N5O2/c1-16(20-25-23-15-26(20)5)24-21(28)17-7-6-8-19(13-17)29-18-9-11-27(12-10-18)14-22(2,3)4/h6-8,13,15-16,18H,9-12,14H2,1-5H3,(H,24,28)
• InChIKey: GPULFVLPJQCYAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.509926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2522165
• LogD (pH = 7.4): 0.21672234
• Log P: 2.0501592
• 摩尔折射率: 116.5909 cm^3
• 极化性: 44.021862 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.07
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7