4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 562206
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: N1(C(=O)C(c2cc(Cl)ccc2)O)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C(c1cccc(c1)Cl)O
• InChI: InChI=1S/C19H19ClN2O4/c1-26-16-7-3-6-15(11-16)22-9-8-21(12-17(22)23)19(25)18(24)13-4-2-5-14(20)10-13/h2-7,10-11,18,24H,8-9,12H2,1H3
• InChIKey: MIFYPDOSROYMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(3-chlorophenyl)(hydroxy)acetyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.364844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5874449
• LogD (pH = 7.4): 1.5874403
• Log P: 1.5874449
• 摩尔折射率: 97.0962 cm^3
• 极化性: 37.689316 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.02
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4