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

• ChemBase编号: 668205
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)C
• InChI: InChI=1S/C19H28FN3O3/c1-4-5-9-22(2)18(24)12-17-19(25)21-8-10-23(17)13-14-6-7-15(26-3)11-16(14)20/h6-7,11,17H,4-5,8-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: YWFLCAHNAFMTEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.398648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2582011
• LogD (pH = 7.4): 1.5097537
• Log P: 1.514126
• 摩尔折射率: 98.1333 cm^3
• 极化性: 37.84906 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8