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

• ChemBase编号: 697585
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: N1(C(=O)CN2CCCCC2)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CN1CCCCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-14-11-22(16-7-5-15(19)6-8-16)18(24)13-21(14)17(23)12-20-9-3-2-4-10-20/h5-8,14H,2-4,9-13H2,1H3
• InChIKey: KESIQUGZAHBAJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289604
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1319781
• LogD (pH = 7.4): 1.4720951
• Log P: 1.7843745
• 摩尔折射率: 94.5627 cm^3
• 极化性: 36.777016 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.48
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3