3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 518889
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(Cc2cnccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1cccnc1)c1ccccc1OC
• InChI: InChI=1S/C27H34N4O5/c1-35-16-6-11-31-25(33)18-27(26(31)34,22-8-3-4-9-23(22)36-2)17-24(32)30-14-12-29(13-15-30)20-21-7-5-10-28-19-21/h3-5,7-10,19H,6,11-18,20H2,1-2H3
• InChIKey: IDZNIOFAQBWHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[4-(3-pyridinylmethyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5451544
• LogD (pH = 7.4): 0.39224264
• Log P: 0.4369787
• 摩尔折射率: 135.1085 cm^3
• 极化性: 52.431057 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.31
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 8