3-(2-hydroxyethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 676408
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: C1(=C(CCCC1(C)C)C)CCN1C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1N(CCNC1=O)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C17H30N2O2/c1-13-5-4-8-17(2,3)14(13)6-10-19-11-9-18-16(21)15(19)7-12-20/h15,20H,4-12H2,1-3H3,(H,18,21)
• InChIKey: WMGJNLXJOTVNEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 3-(2-hydroxyethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-2-one
• 别名: 3-(2-hydroxyethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.634781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38260147
• LogD (pH = 7.4): 1.1538162
• Log P: 1.4009215
• 摩尔折射率: 86.3043 cm^3
• 极化性: 33.69475 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.05
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5