2-[4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 648761
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2ccc(OCC(=O)N3CCCCC3)cc2)C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1
• InChI: InChI=1S/C20H26N2O3/c1-2-17-7-6-14-22(17)20(24)16-8-10-18(11-9-16)25-15-19(23)21-12-4-3-5-13-21/h6-11,17H,2-5,12-15H2,1H3
• InChIKey: LKFDKVDATUHPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethanone
• 别名: 1-({4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenoxy}acetyl)piperidine

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.377114
• LogD (pH = 7.4): 2.377114
• Log P: 2.377114
• 摩尔折射率: 98.5276 cm^3
• 极化性: 37.286564 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5