N'-cycloheptyl-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanediamide

• ChemBase编号: 563279
• 分子式: C21H39N3O2
• 平均质量: 365.55326
• 单一同位素质量: 365.3042275
• SMILES: C1(N(C(=O)CCC(=O)NC2CCCCCC2)C)CC(NC(C1)(C)C)(C)C
• Canonical SMILES: O=C(NC1CCCCCC1)CCC(=O)N(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C21H39N3O2/c1-20(2)14-17(15-21(3,4)23-20)24(5)19(26)13-12-18(25)22-16-10-8-6-7-9-11-16/h16-17,23H,6-15H2,1-5H3,(H,22,25)
• InChIKey: CBFHKPVATSSOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cycloheptyl-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanediamide
• IUPAC传统名: N'-cycloheptyl-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)succinamide
• 别名: N'-cycloheptyl-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)succinamide

理论计算性质

JChem

• Acid pKa: 16.12307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2917384
• LogD (pH = 7.4): -0.8548482
• Log P: 1.9405608
• 摩尔折射率: 105.7571 cm^3
• 极化性: 41.89188 Å^3
• 极化表面积: 61.44 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: 3.24
• LOG S: -4.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5