4-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 353780
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCSCC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H28N4O2S/c24-19(16-1-2-18(20-15-16)22-9-13-26-14-10-22)23-5-3-17(4-6-23)21-7-11-25-12-8-21/h1-2,15,17H,3-14H2
• InChIKey: GTKJCGILCYYREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-{1-[(6-thiomorpholin-4-ylpyridin-3-yl)carbonyl]piperidin-4-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0458528
• LogD (pH = 7.4): 0.62277025
• Log P: 0.9255316
• 摩尔折射率: 107.4007 cm^3
• 极化性: 40.44625 Å^3
• 极化表面积: 48.91 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: -0.11
• LOG S: -3.16
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3