N-(adamantan-2-yl)-2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 706235
• 分子式: C23H29ClFN3O2
• 平均质量: 433.9466632
• 单一同位素质量: 433.19323308
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1C2CC3CC1CC(C2)C3)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(NC1C2CC3CC1CC(C2)C3)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H29ClFN3O2/c24-18-2-1-3-19(25)17(18)12-28-5-4-26-23(30)20(28)11-21(29)27-22-15-7-13-6-14(9-15)10-16(22)8-13/h1-3,13-16,20,22H,4-12H2,(H,26,30)(H,27,29)
• InChIKey: GIQRSNCXRMAHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-yl)-2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(adamantan-2-yl)-2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-2-adamantyl-2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.934935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.821876
• LogD (pH = 7.4): 2.9029279
• Log P: 2.9040694
• 摩尔折射率: 113.1548 cm^3
• 极化性: 44.238834 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: 4.41
• LOG S: -3.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5