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

• ChemBase编号: 632531
• 分子式: C16H28N6O3
• 平均质量: 352.43192
• 单一同位素质量: 352.22228879
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)OC)CC1)CN(C)C)CC
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C16H28N6O3/c1-5-22-13(11-20(2)3)18-19-15(22)12-6-8-21(9-7-12)14(23)10-17-16(24)25-4/h12H,5-11H2,1-4H3,(H,17,24)
• InChIKey: SGDZGYVUJYYUFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.127486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1946285
• LogD (pH = 7.4): -1.2108489
• Log P: -1.1600358
• 摩尔折射率: 95.6093 cm^3
• 极化性: 35.940933 Å^3
• 极化表面积: 92.59 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: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.05
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7