N-(3-chloro-2,6-dimethylphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 503035
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1c(c(ccc1C)Cl)C
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1c(C)ccc(c1C)Cl
• InChI: InChI=1S/C15H20ClN3O3/c1-9-3-4-11(16)10(2)13(9)18-15(22)19-7-6-17-14(21)12(19)5-8-20/h3-4,12,20H,5-8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: JZQUSKXJRNKBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2,6-dimethylphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2,6-dimethylphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(3-chloro-2,6-dimethylphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.071911
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.260656
• LogD (pH = 7.4): 1.2606552
• Log P: 1.2606561
• 摩尔折射率: 86.0158 cm^3
• 极化性: 32.12424 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.35
• LOG S: -3.19
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3