1-(adamantan-1-ylmethyl)-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 765645
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC12CC3CC(C1)CC(C2)C3)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC12CC3CC(C2)CC(C1)C3)C1CCNCC1
• InChI: InChI=1S/C20H32N4O/c1-2-23-18(17-3-5-21-6-4-17)22-24(19(23)25)13-20-10-14-7-15(11-20)9-16(8-14)12-20/h14-17,21H,2-13H2,1H3
• InChIKey: LPDFUFUBHRKTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-ylmethyl)-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(adamantan-1-ylmethyl)-4-ethyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-(1-adamantylmethyl)-4-ethyl-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 摩尔折射率: 98.3237 cm^3
• 极化性: 38.51952 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44837216
• LogD (pH = 7.4): 0.2050263
• Log P: 2.7737691

Provided by Chembridge

• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.46