5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 317299
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CCOC)C1)CCc1ncccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C20H30N4O3/c1-27-15-14-22-10-12-23(13-11-22)20(26)17-5-6-19(25)24(16-17)9-7-18-4-2-3-8-21-18/h2-4,8,17H,5-7,9-16H2,1H3
• InChIKey: QRLQWEWAMUGMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6686956
• LogD (pH = 7.4): -0.37339854
• Log P: -0.2668737
• 摩尔折射率: 103.1836 cm^3
• 极化性: 40.243393 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: 0.27
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6