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

• ChemBase编号: 627978
• 分子式: C21H31ClN4O2
• 平均质量: 406.94944
• 单一同位素质量: 406.21355393
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCN(CC1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C21H31ClN4O2/c1-16(2)14-26-7-6-23-21(28)19(26)13-20(27)25-10-8-24(9-11-25)15-17-4-3-5-18(22)12-17/h3-5,12,16,19H,6-11,13-15H2,1-2H3,(H,23,28)
• InChIKey: NLRVSHCPCAQKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-(2-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(2-methylpropyl)piperazin-2-one
• 别名: 3-{2-[4-(3-chlorobenzyl)-1-piperazinyl]-2-oxoethyl}-4-isobutyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.381357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67329776
• LogD (pH = 7.4): 1.6092889
• Log P: 1.9006637
• 摩尔折射率: 112.1792 cm^3
• 极化性: 43.830868 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 4.16
• LOG S: -0.95
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5