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

• ChemBase编号: 547858
• 分子式: C16H29N5O3
• 平均质量: 339.43316
• 单一同位素质量: 339.22703981
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)COCCOC)CCC1)C
• Canonical SMILES: COCCOCC(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C16H29N5O3/c1-19(2)11-14-17-18-16(20(14)3)13-6-5-7-21(10-13)15(22)12-24-9-8-23-4/h13H,5-12H2,1-4H3
• InChIKey: OTFYXSCMZVDCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-methoxyethoxy)ethanone
• 别名: 1-(5-{1-[(2-methoxyethoxy)acetyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 19.81335
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1336946
• LogD (pH = 7.4): -1.1472282
• Log P: -1.0960413
• 摩尔折射率: 93.7765 cm^3
• 极化性: 35.397953 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.52
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8