1-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}-3-phenylprop-2-yn-1-one

• ChemBase编号: 816789
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCCC1)C#Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c24-20(22-14-4-5-15-22)11-9-19-12-16-23(17-13-19)21(25)10-8-18-6-2-1-3-7-18/h1-3,6-7,19H,4-5,9,11-17H2
• InChIKey: MKELKFORRTVZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• 别名: 4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-(3-phenyl-2-propynoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5451007
• LogD (pH = 7.4): 2.5451012
• Log P: 2.5451012
• 摩尔折射率: 96.7785 cm^3
• 极化性: 37.80213 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.69
• LOG S: -4.76
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5