3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 378928
• 分子式: C28H34N2O6
• 平均质量: 494.57936
• 单一同位素质量: 494.24168682
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCC(Oc2c(OC)cccc2)CC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)Oc1ccccc1OC)c1ccccc1
• InChI: InChI=1S/C28H34N2O6/c1-34-18-8-15-30-26(32)20-28(27(30)33,21-9-4-3-5-10-21)19-25(31)29-16-13-22(14-17-29)36-24-12-7-6-11-23(24)35-2/h3-7,9-12,22H,8,13-20H2,1-2H3
• InChIKey: MKZOGENKVVMFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 3-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607107
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7352695
• LogD (pH = 7.4): 1.7352697
• Log P: 1.7352697
• 摩尔折射率: 134.5869 cm^3
• 极化性: 52.484066 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -5.0
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 8