methyl 2-{[3-(morpholin-4-yl)piperidin-1-yl]sulfonyl}benzoate

• ChemBase编号: 537790
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1CC(N2CCOCC2)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C17H24N2O5S/c1-23-17(20)15-6-2-3-7-16(15)25(21,22)19-8-4-5-14(13-19)18-9-11-24-12-10-18/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: MYMDSRDDVPJKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(morpholin-4-yl)piperidin-1-yl]sulfonyl}benzoate
• IUPAC传统名: methyl 2-[3-(morpholin-4-yl)piperidin-1-ylsulfonyl]benzoate
• 别名: methyl 2-{[3-(4-morpholinyl)-1-piperidinyl]sulfonyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8332966
• LogD (pH = 7.4): 1.2855382
• Log P: 1.2958143
• 摩尔折射率: 94.3394 cm^3
• 极化性: 37.416485 Å^3
• 极化表面积: 76.15 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: 7
• 质子供体: 0
• Log P: 1.9
• LOG S: -0.86
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3