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

• ChemBase编号: 368853
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)CN(CC)CC)CC1)c1ccccc1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C)CC
• InChI: InChI=1S/C20H29N5O2/c1-4-23(5-2)15-18(26)24-13-11-16(12-14-24)19-21-22(3)20(27)25(19)17-9-7-6-8-10-17/h6-10,16H,4-5,11-15H2,1-3H3
• InChIKey: KCOIXLMHPZOQBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64710563
• LogD (pH = 7.4): 1.1214794
• Log P: 1.8640867
• 摩尔折射率: 105.6603 cm^3
• 极化性: 40.44646 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.58
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 6