1-(pyridin-3-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethane-1,2-dione

• ChemBase编号: 795561
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C(=O)(N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1)C(=O)c1cnccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C22H30N4O3/c27-20(17-5-3-9-23-15-17)22(29)25-13-7-19(8-14-25)26-12-4-6-18(16-26)21(28)24-10-1-2-11-24/h3,5,9,15,18-19H,1-2,4,6-8,10-14,16H2
• InChIKey: UKOLLVQIYYPZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethane-1,2-dione
• IUPAC传统名: 1-(pyridin-3-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethane-1,2-dione
• 别名: 2-oxo-1-pyridin-3-yl-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]ethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8949704
• LogD (pH = 7.4): -1.2275424
• Log P: 0.21525578
• 摩尔折射率: 110.55 cm^3
• 极化性: 42.558174 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.42
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4