5-({methyl[(3-{2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 392141
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(=O)C(C)C)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C23H36N4O3/c1-18(2)23(29)27-11-9-26(10-12-27)13-14-30-21-6-4-5-19(15-21)16-25(3)17-20-7-8-22(28)24-20/h4-6,15,18,20H,7-14,16-17H2,1-3H3,(H,24,28)
• InChIKey: SWASRMUZJBVKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-{2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({methyl[(3-{2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 5-{[{3-[2-(4-isobutyryl-1-piperazinyl)ethoxy]benzyl}(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4843514
• LogD (pH = 7.4): 0.38821256
• Log P: 1.4017847
• 摩尔折射率: 118.5648 cm^3
• 极化性: 46.320732 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -0.2
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8