4-[1-(3-chloro-4-methoxybenzoyl)piperazine-2-carbonyl]morpholine

• ChemBase编号: 336173
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: N1(C(C(=O)N2CCOCC2)CNCC1)C(=O)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1CCNCC1C(=O)N1CCOCC1
• InChI: InChI=1S/C17H22ClN3O4/c1-24-15-3-2-12(10-13(15)18)16(22)21-5-4-19-11-14(21)17(23)20-6-8-25-9-7-20/h2-3,10,14,19H,4-9,11H2,1H3
• InChIKey: JAIQDADPWSYCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chloro-4-methoxybenzoyl)piperazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-chloro-4-methoxybenzoyl)piperazine-2-carbonyl]morpholine
• 别名: 4-{[1-(3-chloro-4-methoxybenzoyl)-2-piperazinyl]carbonyl}morpholine

理论计算性质

JChem

• Acid pKa: 16.796152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2779863
• LogD (pH = 7.4): 0.12729155
• Log P: 0.29353195
• 摩尔折射率: 93.4732 cm^3
• 极化性: 36.204098 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.56
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3