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

• ChemBase编号: 568134
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: N1(C(=O)CN(C(=O)CCc2ccncc2)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCc1ccncc1)c1ccccc1Cl
• InChI: InChI=1S/C19H20ClN3O2/c1-14-12-23(17-5-3-2-4-16(17)20)19(25)13-22(14)18(24)7-6-15-8-10-21-11-9-15/h2-5,8-11,14H,6-7,12-13H2,1H3
• InChIKey: RWPLHUJNHNDDMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.259654
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9871802
• LogD (pH = 7.4): 2.102005
• Log P: 2.103746
• 摩尔折射率: 96.1577 cm^3
• 极化性: 37.320858 Å^3
• 极化表面积: 53.51 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: 2.39
• LOG S: -2.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4