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

• ChemBase编号: 750877
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C17H28N4O2S/c1-3-4-15-16(24-19-18-15)17(22)21-7-5-14(6-8-21)13(2)20-9-11-23-12-10-20/h13-14H,3-12H2,1-2H3
• InChIKey: OFAZALGXTWKRPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6381562
• LogD (pH = 7.4): 1.1352538
• Log P: 1.9543715
• 摩尔折射率: 96.5937 cm^3
• 极化性: 36.612003 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.7
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5