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

• ChemBase编号: 568009
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(O)ccc1)c1cc(Cl)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O2/c1-13-10-21(16-6-3-5-15(19)9-16)18(23)12-20(13)11-14-4-2-7-17(22)8-14/h2-9,13,22H,10-12H2,1H3
• InChIKey: SYYBJMKLSVDWAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.41617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7953858
• LogD (pH = 7.4): 3.2228198
• Log P: 3.2365234
• 摩尔折射率: 91.314 cm^3
• 极化性: 35.4303 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.11
• LOG S: -3.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3