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

• ChemBase编号: 548847
• 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)NC12CC3CC(C1)CC(C2)C3)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C23H29ClFN3O2/c24-19-8-18(25)2-1-17(19)13-28-4-3-26-22(30)20(28)9-21(29)27-23-10-14-5-15(11-23)7-16(6-14)12-23/h1-2,8,14-16,20H,3-7,9-13H2,(H,26,30)(H,27,29)
• InChIKey: BUPQGNFTDNJLKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.001083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7086563
• LogD (pH = 7.4): 2.8180792
• Log P: 2.8196733
• 摩尔折射率: 113.3214 cm^3
• 极化性: 44.23894 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: -2.95
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5