1-(2-methoxyethyl)-4-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 825087
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(C(=O)N2CCN(c3nc(ccc3)C)CC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C18H26N4O3/c1-14-4-3-5-16(19-14)20-6-8-21(9-7-20)18(24)15-12-17(23)22(13-15)10-11-25-2/h3-5,15H,6-13H2,1-2H3
• InChIKey: AGVGRHDSUYDNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6479468
• LogD (pH = 7.4): -0.34291694
• Log P: -0.13745219
• 摩尔折射率: 95.1963 cm^3
• 极化性: 36.11998 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.69
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5