4-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine-2-carbonyl}morpholine

• ChemBase编号: 406886
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(C(=O)N2CCOCC2)CNCC1)C(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(cc1)n1cnnc1)N1CCOCC1
• InChI: InChI=1S/C18H22N6O3/c25-17(14-1-3-15(4-2-14)23-12-20-21-13-23)24-6-5-19-11-16(24)18(26)22-7-9-27-10-8-22/h1-4,12-13,16,19H,5-11H2
• InChIKey: AGESATRBWBSGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{1-[4-(1,2,4-triazol-4-yl)benzoyl]piperazine-2-carbonyl}morpholine
• 别名: 4-({1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-2-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.796152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9217827
• LogD (pH = 7.4): -1.5163708
• Log P: -1.3501287
• 摩尔折射率: 110.3698 cm^3
• 极化性: 37.949837 Å^3
• 极化表面积: 92.59 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: 6
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.05
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3