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

• ChemBase编号: 520368
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C22H24N2O4/c1-27-18-8-6-16(7-9-18)22(10-11-22)21(26)23-12-13-24(20(25)15-23)17-4-3-5-19(14-17)28-2/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: QEGXILQXROIHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296898
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.176162
• LogD (pH = 7.4): 2.176162
• Log P: 2.176162
• 摩尔折射率: 104.6897 cm^3
• 极化性: 40.640076 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.09
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5