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

• ChemBase编号: 459127
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(N(CC1)CCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C22H28N2O3/c1-17-7-8-21(26)20(15-17)22(27)24-13-12-23(19(16-24)10-14-25)11-9-18-5-3-2-4-6-18/h2-8,15,19,25-26H,9-14,16H2,1H3
• InChIKey: GBGNLRBPLCXJPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.562859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5994018
• LogD (pH = 7.4): 3.122418
• Log P: 3.222432
• 摩尔折射率: 108.1975 cm^3
• 极化性: 41.196404 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 2.25
• LOG S: -3.23
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6