3-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(3-methylbutyl)piperazin-2-one

• ChemBase编号: 408137
• 分子式: C22H33FN4O2
• 平均质量: 404.5214232
• 单一同位素质量: 404.25875454
• SMILES: C(C(=O)N1CCN(Cc2cc(F)ccc2)CC1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C22H33FN4O2/c1-17(2)6-8-26-9-7-24-22(29)20(26)15-21(28)27-12-10-25(11-13-27)16-18-4-3-5-19(23)14-18/h3-5,14,17,20H,6-13,15-16H2,1-2H3,(H,24,29)
• InChIKey: WMUWDLUJKJEZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(3-methylbutyl)piperazin-2-one
• IUPAC传统名: 3-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(3-methylbutyl)piperazin-2-one
• 别名: 3-{2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}-4-(3-methylbutyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.413752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96676224
• LogD (pH = 7.4): 1.4746201
• Log P: 1.8059359
• 摩尔折射率: 112.2688 cm^3
• 极化性: 43.466267 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -1.13
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6