N-(adamantan-2-yl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 597168
• 分子式: C24H32FN3O3
• 平均质量: 429.5275832
• 单一同位素质量: 429.24277012
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1C2CC3CC1CC(C2)C3)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H32FN3O3/c1-31-19-3-2-16(20(25)11-19)13-28-5-4-26-24(30)21(28)12-22(29)27-23-17-7-14-6-15(9-17)10-18(23)8-14/h2-3,11,14-15,17-18,21,23H,4-10,12-13H2,1H3,(H,26,30)(H,27,29)
• InChIKey: XQFQHXSPBWPAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-yl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(adamantan-2-yl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-2-adamantyl-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.351395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9333831
• LogD (pH = 7.4): 2.1389837
• Log P: 2.1423535
• 摩尔折射率: 114.8132 cm^3
• 极化性: 44.864994 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -2.86
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5