2-(3-chloro-4-hydroxyphenyl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 488346
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H22ClN3O3/c18-13-9-12(3-4-15(13)22)10-16(23)21-8-5-19-11-14(21)17(24)20-6-1-2-7-20/h3-4,9,14,19,22H,1-2,5-8,10-11H2
• InChIKey: OTFLVETUSGCTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethanone
• 别名: 2-chloro-4-{2-oxo-2-[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9890275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81739134
• LogD (pH = 7.4): 0.47949755
• Log P: 0.37629196
• 摩尔折射率: 91.5088 cm^3
• 极化性: 35.608356 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.01
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3