1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-3-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 623662
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1CCC(CC1)OCC)CCc1ccccc1
• Canonical SMILES: CCOC1CCN(CC1)C(=O)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O3/c1-3-27-18-10-12-22(13-11-18)19(25)15-24-20(26)23(16(2)21-24)14-9-17-7-5-4-6-8-17/h4-8,18H,3,9-15H2,1-2H3
• InChIKey: GWPBRSNBIHTMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-3-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
• 别名: 2-[2-(4-ethoxy-1-piperidinyl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.574815
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3370149
• LogD (pH = 7.4): 1.3370149
• Log P: 1.3370149
• 摩尔折射率: 103.2509 cm^3
• 极化性: 39.641296 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.38
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7