3-[1-(2-aminoacetyl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 387398
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CN)CCC1)c1ccccc1
• Canonical SMILES: NCC(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C16H21N5O2/c1-19-16(23)21(13-7-3-2-4-8-13)15(18-19)12-6-5-9-20(11-12)14(22)10-17/h2-4,7-8,12H,5-6,9-11,17H2,1H3
• InChIKey: PROGIKFPAJXCPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-aminoacetyl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-aminoacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-[1-(aminoacetyl)piperidin-3-yl]-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9971702
• LogD (pH = 7.4): -0.31308573
• Log P: 0.49074996
• 摩尔折射率: 85.9398 cm^3
• 极化性: 33.094418 Å^3
• 极化表面积: 82.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.99
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 3