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

• ChemBase编号: 446200
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C15H23N3O2S/c1-2-13-14(16-11-20-13)15(19)18-5-3-12(4-6-18)17-7-9-21-10-8-17/h11-12H,2-10H2,1H3
• InChIKey: CAFAWKKVLHFEAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1587033
• LogD (pH = 7.4): -0.40590245
• Log P: 0.70902854
• 摩尔折射率: 85.7521 cm^3
• 极化性: 32.483597 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: 0.16
• LOG S: -1.57
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2