4-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 358251
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CCC(NCc2cc(c(c(c2)C)OC(=O)C)C)CC1)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-12-9-15(10-13(2)17(12)23-14(3)20)11-18-16-5-7-19(8-6-16)24(4,21)22/h9-10,16,18H,5-8,11H2,1-4H3
• InChIKey: OBHDMEUOBJUVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}-2,6-dimethylphenyl acetate
• 别名: 2,6-dimethyl-4-({[1-(methylsulfonyl)piperidin-4-yl]amino}methyl)phenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.283772
• LogD (pH = 7.4): -1.354857
• Log P: 0.91443765
• 摩尔折射率: 93.8441 cm^3
• 极化性: 37.302895 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.73
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5