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

• ChemBase编号: 544899
• 分子式: C16H29N5O3
• 平均质量: 339.43316
• 单一同位素质量: 339.22703981
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CN(CCOC)C)CCC1)CC
• Canonical SMILES: COCCN(CC(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C)C
• InChI: InChI=1S/C16H29N5O3/c1-5-21-15(17-19(3)16(21)23)13-7-6-8-20(11-13)14(22)12-18(2)9-10-24-4/h13H,5-12H2,1-4H3
• InChIKey: SPZPZNOBTYSYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}piperidin-3-yl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}piperidin-3-yl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{[(2-methoxyethyl)(methyl)amino]acetyl}piperidin-3-yl)-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7533969
• LogD (pH = 7.4): -0.25809035
• Log P: -0.041747727
• 摩尔折射率: 92.0236 cm^3
• 极化性: 35.290535 Å^3
• 极化表面积: 68.69 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: -1.97
• LOG S: -1.3
• 极化表面积: 72.6 Å^2
• 可自由旋转的化学键: 7