3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

• ChemBase编号: 734767
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: C(=O)(N(C1CC(NC(C1)(C)C)(C)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C22H36N2O2/c1-20(2)14-18(15-21(3,4)23-20)24(7)19(25)17-10-8-9-16(13-17)11-12-22(5,6)26/h8-10,13,18,23,26H,11-12,14-15H2,1-7H3
• InChIKey: YEWCENCACHTXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2599672
• LogD (pH = 7.4): 0.17693289
• Log P: 2.9723315
• 摩尔折射率: 108.4291 cm^3
• 极化性: 42.129803 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5