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

• ChemBase编号: 467867
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)CC23CC4(CC(C3)CC(C2)C4)O)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C21H32N4O3/c1-2-25-18(22-23-19(25)27)16-4-3-5-24(12-16)17(26)11-20-7-14-6-15(8-20)10-21(28,9-14)13-20/h14-16,28H,2-13H2,1H3,(H,23,27)
• InChIKey: NZTVQWXPJVRHCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1105917
• LogD (pH = 7.4): 1.1098605
• Log P: 1.1106023
• 摩尔折射率: 104.6303 cm^3
• 极化性: 40.705296 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.62
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4