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

• ChemBase编号: 594600
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CC1=C(CCN2CCN(CC2)CCn2cncn2)C(CCC1)(C)C
• InChI: InChI=1S/C19H33N5/c1-17-5-4-7-19(2,3)18(17)6-8-22-9-11-23(12-10-22)13-14-24-16-20-15-21-24/h15-16H,4-14H2,1-3H3
• InChIKey: HOQRAIXJXLJEQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66444445
• LogD (pH = 7.4): 0.97223085
• Log P: 2.4860966
• 摩尔折射率: 112.7834 cm^3
• 极化性: 38.84363 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.32
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6