4-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 634506
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1(C2CCN(Cc3cnc(cc3)OCC)CC2)CCSCC1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H27N3OS/c1-2-21-17-4-3-15(13-18-17)14-19-7-5-16(6-8-19)20-9-11-22-12-10-20/h3-4,13,16H,2,5-12,14H2,1H3
• InChIKey: VUYXZQNXYPCPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2230709
• LogD (pH = 7.4): -0.029029263
• Log P: 1.8785293
• 摩尔折射率: 94.7803 cm^3
• 极化性: 36.867104 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.52
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5