4-(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine

• ChemBase编号: 605958
• 分子式: C19H22N4O4S
• 平均质量: 402.46738
• 单一同位素质量: 402.1361762
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)N4CCOCC4)ccc3)CC2)nsnc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)c1nsnc1)N1CCOCC1
• InChI: InChI=1S/C19H22N4O4S/c24-18(23-8-10-26-11-9-23)14-2-1-3-16(12-14)27-15-4-6-22(7-5-15)19(25)17-13-20-28-21-17/h1-3,12-13,15H,4-11H2
• InChIKey: ZIIKZWJMNVJDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• IUPAC传统名: 4-(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• 别名: 4-(3-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]oxy}benzoyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7712433
• LogD (pH = 7.4): 0.7712434
• Log P: 0.7712434
• 摩尔折射率: 105.2645 cm^3
• 极化性: 39.15573 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.47
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 4