1-(3-chlorophenyl)-4-[3-(4-hydroxyphenyl)propanoyl]-5-methylpiperazin-2-one

• ChemBase编号: 648034
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)CN(C(=O)CCc2ccc(cc2)O)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-14-12-23(17-4-2-3-16(21)11-17)20(26)13-22(14)19(25)10-7-15-5-8-18(24)9-6-15/h2-6,8-9,11,14,24H,7,10,12-13H2,1H3
• InChIKey: JBDQFOCPRZPSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[3-(4-hydroxyphenyl)propanoyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[3-(4-hydroxyphenyl)propanoyl]-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[3-(4-hydroxyphenyl)propanoyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.505263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0178103
• LogD (pH = 7.4): 3.014478
• Log P: 3.017853
• 摩尔折射率: 100.2955 cm^3
• 极化性: 38.813774 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 3.16
• LOG S: -4.04
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4