1-(2-chlorophenyl)-4-[2-(2-hydroxyphenoxy)acetyl]-5-methylpiperazin-2-one

• ChemBase编号: 372564
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: N1(C(=O)CN(C(=O)COc2c(O)cccc2)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC(=O)N(CC1C)c1ccccc1Cl)COc1ccccc1O
• InChI: InChI=1S/C19H19ClN2O4/c1-13-10-22(15-7-3-2-6-14(15)20)18(24)11-21(13)19(25)12-26-17-9-5-4-8-16(17)23/h2-9,13,23H,10-12H2,1H3
• InChIKey: WFJQLJNYQZSGME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.255832
• LogD (pH = 7.4): 2.2545643
• Log P: 2.2558482
• 摩尔折射率: 96.9347 cm^3
• 极化性: 37.69706 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: 2.16
• LOG S: -3.78
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4