4-[2-(4-chlorophenyl)-2-hydroxyacetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 756478
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)C(c2ccc(cc2)Cl)O)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C)O
• InChI: InChI=1S/C20H21ClN2O3/c1-14-3-2-4-15(11-14)12-22-9-10-23(13-18(22)24)20(26)19(25)16-5-7-17(21)8-6-16/h2-8,11,19,25H,9-10,12-13H2,1H3
• InChIKey: JSJBRSYTHVDQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chlorophenyl)-2-hydroxyacetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(4-chlorophenyl)-2-hydroxyacetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(4-chlorophenyl)(hydroxy)acetyl]-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.408396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3250523
• LogD (pH = 7.4): 2.325048
• Log P: 2.3250523
• 摩尔折射率: 100.5092 cm^3
• 极化性: 38.755306 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4