N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 724407
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: C(C(=O)N(C1CC(NC(C1)(C)C)(C)C)C)C1N(Cc2cc3c(cc2)cccc3)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CC(C)(C)NC(C1)(C)C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H38N4O2/c1-26(2)16-22(17-27(3,4)29-26)30(5)24(32)15-23-25(33)28-12-13-31(23)18-19-10-11-20-8-6-7-9-21(20)14-19/h6-11,14,22-23,29H,12-13,15-18H2,1-5H3,(H,28,33)
• InChIKey: CEFYDMMTFAMSHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.53346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2189846
• LogD (pH = 7.4): -0.64077914
• Log P: 2.2327347
• 摩尔折射率: 132.3007 cm^3
• 极化性: 53.17984 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: 4.15
• LOG S: -2.35
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5