3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 520404
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCC(CC1)COC)c1ccccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H33N3O5/c1-34-20-21-10-14-29(15-11-21)24(31)17-27(22-7-3-2-4-8-22)18-25(32)30(26(27)33)13-6-16-35-23-9-5-12-28-19-23/h2-5,7-9,12,19,21H,6,10-11,13-18,20H2,1H3
• InChIKey: NGXLBYFUJNUUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607105
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0660114
• LogD (pH = 7.4): 1.1348969
• Log P: 1.1358693
• 摩尔折射率: 130.7848 cm^3
• 极化性: 50.90815 Å^3
• 极化表面积: 89.04 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: 1.9
• LOG S: -4.78
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 9