3-butyl-4-(3-fluoro-4-methoxybenzoyl)-1-methylpiperazin-2-one

• ChemBase编号: 441646
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C17H23FN2O3/c1-4-5-6-14-17(22)19(2)9-10-20(14)16(21)12-7-8-15(23-3)13(18)11-12/h7-8,11,14H,4-6,9-10H2,1-3H3
• InChIKey: WKUSZYZLWWEXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(3-fluoro-4-methoxybenzoyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(3-fluoro-4-methoxybenzoyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-(3-fluoro-4-methoxybenzoyl)-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088985
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1835606
• LogD (pH = 7.4): 2.1835608
• Log P: 2.1835608
• 摩尔折射率: 85.5605 cm^3
• 极化性: 32.448887 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.18
• LOG S: -3.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5