1-methyl-3-[1-(morpholine-3-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 682333
• 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)C)C1CCN(C(=O)C2NCCOC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1NCCOC1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H25N5O3/c1-22-19(26)24(15-5-3-2-4-6-15)17(21-22)14-7-10-23(11-8-14)18(25)16-13-27-12-9-20-16/h2-6,14,16,20H,7-13H2,1H3
• InChIKey: ZCMUHTKPVSVMJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.09131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7845284
• LogD (pH = 7.4): 0.6031663
• Log P: 0.76087874
• 摩尔折射率: 99.6882 cm^3
• 极化性: 38.59769 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.35
• LOG S: -2.06
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 3