methyl 2-[1-(3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}phenyl)-N-methylformamido]acetate

• ChemBase编号: 345718
• 分子式: C18H27N3O6S
• 平均质量: 413.48848
• 单一同位素质量: 413.1620566
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N(CC(=O)OC)C)ccc2)CC1)N(C)C
• Canonical SMILES: COC(=O)CN(C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C18H27N3O6S/c1-19(2)28(24,25)21-10-8-15(9-11-21)27-16-7-5-6-14(12-16)18(23)20(3)13-17(22)26-4/h5-7,12,15H,8-11,13H2,1-4H3
• InChIKey: IDEYTUVZBOGQKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}phenyl)-N-methylformamido]acetate
• IUPAC传统名: methyl 2-[1-(3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}phenyl)-N-methylformamido]acetate
• 别名: methyl N-[3-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)benzoyl]-N-methylglycinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.52252
• LogD (pH = 7.4): -0.5225187
• Log P: -0.52251863
• 摩尔折射率: 104.1381 cm^3
• 极化性: 41.07502 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.46
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 5