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

• ChemBase编号: 354905
• 分子式: C19H35N5O2
• 平均质量: 365.5135
• 单一同位素质量: 365.27907539
• SMILES: n1(c(nn(c1=O)C)C1CN(CC(CN2CCOCC2)(C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H35N5O2/c1-5-24-17(20-21(4)18(24)25)16-7-6-8-23(13-16)15-19(2,3)14-22-9-11-26-12-10-22/h16H,5-15H2,1-4H3
• InChIKey: LUPNFKXWBONRLN-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-ylmethyl)propyl]piperidin-3-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-ylmethyl)propyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 5-[1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-3-yl]-4-ethyl-2-methyl-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): -1.7553633
• LogD (pH = 7.4): 0.59756035
• Log P: 1.7186139
• 摩尔折射率: 103.9982 cm^3
• 极化性: 40.359722 Å^3
• 极化表面积: 51.62 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: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -3.03
• 极化表面积: 55.53 Å^2
• 可自由旋转的化学键: 6