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

• ChemBase编号: 446573
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CC23CC4CC(C3)CC(C2)C4)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)C(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H32N4O2/c1-2-25-19(22-23-20(25)27)17-3-5-24(6-4-17)18(26)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17H,2-13H2,1H3,(H,23,27)
• InChIKey: DQTDSEATPKMLND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.269896
• LogD (pH = 7.4): 2.2695901
• Log P: 2.269902
• 摩尔折射率: 103.1022 cm^3
• 极化性: 40.05981 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.14
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4