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

• ChemBase编号: 787566
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(nn(c1=O)CC(=O)N1CCOCC1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)Cn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H25N5O3/c25-17(22-10-12-27-13-11-22)14-23-19(26)24(16-4-2-1-3-5-16)18(21-23)15-6-8-20-9-7-15/h1-5,15,20H,6-14H2
• InChIKey: YSQZUGMXVOJSBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.531778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.673218
• LogD (pH = 7.4): -2.0198073
• Log P: 0.5489224
• 摩尔折射率: 99.9429 cm^3
• 极化性: 38.59768 Å^3
• 极化表面积: 77.48 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.83
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 4