N'-(3-chloro-2-methylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanediamide

• ChemBase编号: 865558
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: C(=O)(CC(=O)Nc1c(c(Cl)ccc1)C)N(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CC(=O)N(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C20H30ClN3O2/c1-13-15(21)8-7-9-16(13)22-17(25)10-18(26)24(6)14-11-19(2,3)23-20(4,5)12-14/h7-9,14,23H,10-12H2,1-6H3,(H,22,25)
• InChIKey: OSCWGAQDKJOUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-2-methylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanediamide
• IUPAC传统名: N'-(3-chloro-2-methylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanediamide
• 别名: N'-(3-chloro-2-methylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)malonamide

理论计算性质

JChem

• Acid pKa: 13.077837
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33317697
• LogD (pH = 7.4): 0.10371816
• Log P: 2.8991218
• 摩尔折射率: 106.9971 cm^3
• 极化性: 41.104908 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.66
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4