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

• ChemBase编号: 731111
• 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)CCc2cnccc2)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H20ClN3O2/c1-14-12-23(17-6-2-5-16(20)10-17)19(25)13-22(14)18(24)8-7-15-4-3-9-21-11-15/h2-6,9-11,14H,7-8,12-13H2,1H3
• InChIKey: GKKCFSBJSVBYRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.288028
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0118341
• LogD (pH = 7.4): 2.1024237
• Log P: 2.103746
• 摩尔折射率: 96.1577 cm^3
• 极化性: 37.30823 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: 2.4
• LOG S: -2.56
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4