1-(2-chlorophenyl)-5-methyl-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 832320
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)CN(C(=O)CCN2CCCCC2)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCN1CCCCC1)c1ccccc1Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-15-13-23(17-8-4-3-7-16(17)20)19(25)14-22(15)18(24)9-12-21-10-5-2-6-11-21/h3-4,7-8,15H,2,5-6,9-14H2,1H3
• InChIKey: RMUDRHAHKIOTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-5-methyl-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-5-methyl-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(2-chlorophenyl)-5-methyl-4-[3-(1-piperidinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.259635
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2888749
• LogD (pH = 7.4): 0.1666193
• Log P: 2.021387
• 摩尔折射率: 99.2621 cm^3
• 极化性: 38.630928 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4