3-[(1-{2-[ethyl(methyl)amino]acetyl}piperidin-4-yl)methyl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 628838
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CN(CC)C)CC1)C)c1ccccc1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-22(2)15-19(26)24-12-10-16(11-13-24)14-18-21-23(3)20(27)25(18)17-8-6-5-7-9-17/h5-9,16H,4,10-15H2,1-3H3
• InChIKey: FZAFPKUKZBPEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{2-[ethyl(methyl)amino]acetyl}piperidin-4-yl)methyl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(1-{2-[ethyl(methyl)amino]acetyl}piperidin-4-yl)methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-[(1-{[ethyl(methyl)amino]acetyl}piperidin-4-yl)methyl]-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: 0
• LogD (pH = 5.5): -0.5592627
• LogD (pH = 7.4): 1.1662295
• Log P: 1.6958803
• 摩尔折射率: 105.4868 cm^3
• 极化性: 40.44649 Å^3
• 极化表面积: 59.46 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.36
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 6