4-(2-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 387064
• 分子式: C17H28N2O3S2
• 平均质量: 372.54582
• 单一同位素质量: 372.15413477
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C17H28N2O3S2/c1-14-13-17(15(2)23-14)24(20,21)19-7-4-3-5-16(19)6-8-18-9-11-22-12-10-18/h13,16H,3-12H2,1-2H3
• InChIKey: QJLXAWCCQNWJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-{2-[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-2-yl]ethyl}morpholine
• 别名: 4-(2-{1-[(2,5-dimethyl-3-thienyl)sulfonyl]-2-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8948042
• LogD (pH = 7.4): 2.8251455
• Log P: 2.8690293
• 摩尔折射率: 98.9989 cm^3
• 极化性: 38.85061 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4