2-(morpholin-4-yl)-2-(pyridin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 325090
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N1CCSCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCSCC1
• InChI: InChI=1S/C15H21N3O2S/c19-15(18-6-10-21-11-7-18)14(13-2-1-3-16-12-13)17-4-8-20-9-5-17/h1-3,12,14H,4-11H2
• InChIKey: STXYDZKACYHXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-1-(thiomorpholin-4-yl)ethanone
• 别名: 4-(2-oxo-1-pyridin-3-yl-2-thiomorpholin-4-ylethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06693133
• LogD (pH = 7.4): 0.16852337
• Log P: 0.16997759
• 摩尔折射率: 84.3239 cm^3
• 极化性: 32.878372 Å^3
• 极化表面积: 45.67 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: 0.15
• LOG S: -1.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3