4-(4-{[3-(2-hydroxyethoxy)phenyl]methyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 785332
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(OCCO)ccc1)c1ccc(C#N)cc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CC(=O)N(CC1C)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H23N3O3/c1-16-13-24(19-7-5-17(12-22)6-8-19)21(26)15-23(16)14-18-3-2-4-20(11-18)27-10-9-25/h2-8,11,16,25H,9-10,13-15H2,1H3
• InChIKey: SMAAIWFSPNSRJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethoxy)phenyl]methyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethoxy)phenyl]methyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile
• 别名: 4-{4-[3-(2-hydroxyethoxy)benzyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.100522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3661734
• LogD (pH = 7.4): 1.9293822
• Log P: 1.9443668
• 摩尔折射率: 103.0054 cm^3
• 极化性: 39.769848 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.79
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6