1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 682973
• 分子式: C17H30N2O
• 平均质量: 278.4329
• 单一同位素质量: 278.23581359
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)C(C=CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CC=CC1CCC
• InChI: InChI=1S/C17H30N2O/c1-3-6-16-7-5-11-19(16)17(20)14-15-8-12-18(10-4-2)13-9-15/h5,7,15-16H,3-4,6,8-14H2,1-2H3
• InChIKey: LLMVYDOCBYKKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(2-propyl-2,5-dihydropyrrol-1-yl)-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 4-[2-oxo-2-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6295519
• LogD (pH = 7.4): 0.7685425
• Log P: 2.7109783
• 摩尔折射率: 85.7267 cm^3
• 极化性: 33.08695 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6