3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-methylphenol

• ChemBase编号: 498206
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C17H26N2O2/c1-5-14-11-18(9-10-19(14)12(2)3)17(21)15-7-6-8-16(20)13(15)4/h6-8,12,14,20H,5,9-11H2,1-4H3
• InChIKey: TZPFJFLOGPEXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 3-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-2-methylphenol
• 别名: 3-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.29851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59840757
• LogD (pH = 7.4): 2.354028
• Log P: 2.818897
• 摩尔折射率: 86.1122 cm^3
• 极化性: 32.900417 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.75
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3