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

• ChemBase编号: 824064
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nn(c1=O)CC(=O)N1CCCCC1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C20H27N5O2/c26-18(23-12-5-2-6-13-23)15-24-20(27)25(17-9-3-1-4-10-17)19(22-24)16-8-7-11-21-14-16/h1,3-4,9-10,16,21H,2,5-8,11-15H2
• InChIKey: JMMSRLBRCMVEHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.576165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3618064
• LogD (pH = 7.4): -0.1102569
• Log P: 1.7736964
• 摩尔折射率: 102.8564 cm^3
• 极化性: 39.721893 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.44
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4