1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase编号: 716660
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2c(O)cccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1ccccc1O)CN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-25-18(14-23(2)3)21-22-20(25)15-9-11-24(12-10-15)19(27)13-16-7-5-6-8-17(16)26/h5-8,15,26H,4,9-14H2,1-3H3
• InChIKey: HNPFMUWPYYHAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-hydroxyphenyl)ethanone
• 别名: 2-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.286806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17790626
• LogD (pH = 7.4): 0.80037
• Log P: 0.85673076
• 摩尔折射率: 107.885 cm^3
• 极化性: 40.484188 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6