4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 824850
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(C(=O)N2CCN(CC2)CCOC)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C18H26N4O3/c1-25-11-10-20-6-8-21(9-7-20)18(24)16-12-17(23)22(14-16)13-15-2-4-19-5-3-15/h2-5,16H,6-14H2,1H3
• InChIKey: KRZICHAWSMQTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4973795
• LogD (pH = 7.4): -1.1374869
• Log P: -1.029927
• 摩尔折射率: 94.4054 cm^3
• 极化性: 36.56696 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: -1.2
• LOG S: -0.71
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6