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

• ChemBase编号: 542472
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCC(CC1)C(O)CC)c1ccccc1
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)O
• InChI: InChI=1S/C28H35N3O5/c1-2-24(32)21-11-15-30(16-12-21)25(33)18-28(22-8-4-3-5-9-22)19-26(34)31(27(28)35)14-7-17-36-23-10-6-13-29-20-23/h3-6,8-10,13,20-21,24,32H,2,7,11-12,14-19H2,1H3
• InChIKey: YVVIMKKZPUWEJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3619823
• LogD (pH = 7.4): 1.4308678
• Log P: 1.4318402
• 摩尔折射率: 134.9764 cm^3
• 极化性: 52.67443 Å^3
• 极化表面积: 100.04 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: 1
• Log P: 2.16
• LOG S: -5.72
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 9