1-(3-chlorophenyl)-5-methyl-4-pentanoylpiperazin-2-one

• ChemBase编号: 740664
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CCCC)c1cc(Cl)ccc1
• Canonical SMILES: CCCCC(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-3-4-8-15(20)18-11-16(21)19(10-12(18)2)14-7-5-6-13(17)9-14/h5-7,9,12H,3-4,8,10-11H2,1-2H3
• InChIKey: AOTGBPMJLRVTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-methyl-4-pentanoylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-5-methyl-4-pentanoylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-5-methyl-4-pentanoyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.2880335
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6321828
• LogD (pH = 7.4): 2.632183
• Log P: 2.632183
• 摩尔折射率: 82.8206 cm^3
• 极化性: 32.3 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.24
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4