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

• ChemBase编号: 747318
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC(=O)N1CCOCC1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CC(=O)N1CCOCC1
• InChI: InChI=1S/C16H27N5O3/c1-2-20-14(11-13-3-5-17-6-4-13)18-21(16(20)23)12-15(22)19-7-9-24-10-8-19/h13,17H,2-12H2,1H3
• InChIKey: CYSMNODYTZSQBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.532234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7951899
• LogD (pH = 7.4): -3.3381975
• Log P: -0.5636266
• 摩尔折射率: 89.489 cm^3
• 极化性: 34.574802 Å^3
• 极化表面积: 77.48 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: 1
• Log P: -1.41
• LOG S: -1.77
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 5