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

• ChemBase编号: 599716
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C21H30FN3O3/c1-28-17-9-8-15(18(22)12-17)14-25-11-10-23-21(27)19(25)13-20(26)24-16-6-4-2-3-5-7-16/h8-9,12,16,19H,2-7,10-11,13-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: FTQWLXMMIHGTQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.00142
• LogD (pH = 7.4): 2.2070208
• Log P: 2.21039
• 摩尔折射率: 104.9782 cm^3
• 极化性: 40.798885 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: 3.69
• LOG S: -2.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5