1-phenyl-2-[3-(piperidin-1-yl)pyrrolidin-1-yl]ethane-1,2-dione

• ChemBase编号: 453104
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)C(=O)c2ccccc2)CC(N2CCCCC2)CC1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C17H22N2O2/c20-16(14-7-3-1-4-8-14)17(21)19-12-9-15(13-19)18-10-5-2-6-11-18/h1,3-4,7-8,15H,2,5-6,9-13H2
• InChIKey: CSLDARHFLTXCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2-[3-(piperidin-1-yl)pyrrolidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-phenyl-2-[3-(piperidin-1-yl)pyrrolidin-1-yl]ethane-1,2-dione
• 别名: 2-oxo-1-phenyl-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3543226
• LogD (pH = 7.4): 1.3822631
• Log P: 1.9481095
• 摩尔折射率: 82.599 cm^3
• 极化性: 31.908121 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3