3-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carbonyl]-2-methylphenol

• ChemBase编号: 658063
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)CC(N(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C18H28N2O3/c1-13(2)11-19-8-9-20(12-15(19)7-10-21)18(23)16-5-4-6-17(22)14(16)3/h4-6,13,15,21-22H,7-12H2,1-3H3
• InChIKey: NOXVHBOQVRLETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 3-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carbonyl]-2-methylphenol
• 别名: 3-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.29443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35469162
• LogD (pH = 7.4): 1.3874141
• Log P: 1.787591
• 摩尔折射率: 92.5741 cm^3
• 极化性: 35.36382 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.12
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5