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

• ChemBase编号: 856760
• 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)COc2ccccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)COc1ccccc1)CN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-25-18(14-23(2)3)21-22-20(25)16-10-12-24(13-11-16)19(26)15-27-17-8-6-5-7-9-17/h5-9,16H,4,10-15H2,1-3H3
• InChIKey: RTMNKPRCMHNWGH-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-phenoxyethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-phenoxyethanone
• 别名: ({4-ethyl-5-[1-(phenoxyacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 16.586283
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1917329
• LogD (pH = 7.4): 0.7920475
• Log P: 0.84285986
• 摩尔折射率: 107.1443 cm^3
• 极化性: 40.55851 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7