4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 620157
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C16H25N3O2S/c1-3-14-15(12(2)21-17-14)16(20)19-6-4-13(5-7-19)18-8-10-22-11-9-18/h13H,3-11H2,1-2H3
• InChIKey: PVPCZGGMPRHKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-{1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8177276
• LogD (pH = 7.4): -0.065974616
• Log P: 1.0552158
• 摩尔折射率: 91.5511 cm^3
• 极化性: 34.241123 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 0.68
• LOG S: -2.14
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3