4-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}morpholine

• ChemBase编号: 855908
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H22N2O4S/c1-14-5-7-19(8-6-14)24(21,22)16-4-2-3-15(13-16)17(20)18-9-11-23-12-10-18/h2-5,13H,6-12H2,1H3
• InChIKey: RJCWGCDJKQXZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}morpholine
• IUPAC传统名: 4-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzoyl]morpholine
• 别名: 4-{3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]benzoyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99383384
• LogD (pH = 7.4): 0.9938339
• Log P: 0.9938339
• 摩尔折射率: 93.3422 cm^3
• 极化性: 35.880478 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.49
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2