4-ethyl-1-methyl-3-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 666987
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: n1(c(=O)n(nc1C1CCN(CC(N2CCOCC2)(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H33N5O2/c1-5-23-16(19-20(4)17(23)24)15-6-8-21(9-7-15)14-18(2,3)22-10-12-25-13-11-22/h15H,5-14H2,1-4H3
• InChIKey: JJCHDUJFBOVXRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2326863
• LogD (pH = 7.4): -0.97993904
• Log P: 1.2282232
• 摩尔折射率: 99.5845 cm^3
• 极化性: 38.520832 Å^3
• 极化表面积: 51.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.71
• 极化表面积: 55.53 Å^2
• 可自由旋转的化学键: 5