4-(3-hydroxy-4-methoxybenzoyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 717568
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(cc2)OC)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C19H20N2O5/c1-25-15-5-3-4-14(11-15)21-9-8-20(12-18(21)23)19(24)13-6-7-17(26-2)16(22)10-13/h3-7,10-11,22H,8-9,12H2,1-2H3
• InChIKey: RFQWVDBZFBCQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-4-methoxybenzoyl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-hydroxy-4-methoxybenzoyl)-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(3-hydroxy-4-methoxybenzoyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.265757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2570827
• LogD (pH = 7.4): 1.2513239
• Log P: 1.2571567
• 摩尔折射率: 95.3459 cm^3
• 极化性: 36.27057 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4