2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 699692
• 分子式: C23H34F2N4O2
• 平均质量: 436.5384664
• 单一同位素质量: 436.26498279
• SMILES: C(C(=O)N(C1CC(NC(C1)(C)C)(C)C)C)C1N(Cc2c(c(F)ccc2)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CC(C)(C)NC(C1)(C)C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H34F2N4O2/c1-22(2)12-16(13-23(3,4)27-22)28(5)19(30)11-18-21(31)26-9-10-29(18)14-15-7-6-8-17(24)20(15)25/h6-8,16,18,27H,9-14H2,1-5H3,(H,26,31)
• InChIKey: YINPDZKFMCZVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.198033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8364216
• LogD (pH = 7.4): -1.2686504
• Log P: 1.5286617
• 摩尔折射率: 116.2833 cm^3
• 极化性: 45.00053 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -2.11
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5