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

• ChemBase编号: 406716
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC12CC3CC(C1)CC(C2)C3)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)CC1N(CCNC1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3O2/c24-19-3-1-15(2-4-19)14-27-6-5-25-22(29)20(27)10-21(28)26-23-11-16-7-17(12-23)9-18(8-16)13-23/h1-4,16-18,20H,5-14H2,(H,25,29)(H,26,28)
• InChIKey: DRXXMTAXOKJGSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7723086
• LogD (pH = 7.4): 2.2060187
• Log P: 2.2156286
• 摩尔折射率: 108.5166 cm^3
• 极化性: 42.330143 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: 3.7
• LOG S: -2.8
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5