1-(1H-1,2,4-triazole-3-carbonyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazine

• ChemBase编号: 739095
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(C(=O)N2CCN(CCC3=C(CCCC3(C)C)C)CC2)nc[nH]n1
• Canonical SMILES: CC1=C(CCN2CCN(CC2)C(=O)c2n[nH]cn2)C(CCC1)(C)C
• InChI: InChI=1S/C18H29N5O/c1-14-5-4-7-18(2,3)15(14)6-8-22-9-11-23(12-10-22)17(24)16-19-13-20-21-16/h13H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: YFTYNNBDFCWTCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,4-triazole-3-carbonyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(1H-1,2,4-triazole-3-carbonyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazine
• 别名: 1-(1H-1,2,4-triazol-3-ylcarbonyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 8.320944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21225539
• LogD (pH = 7.4): 1.8189939
• Log P: 1.9367644
• 摩尔折射率: 98.081 cm^3
• 极化性: 36.55416 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.87
• LOG S: -4.07
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4