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

• ChemBase编号: 543221
• 分子式: C25H34N4O3S
• 平均质量: 470.62746
• 单一同位素质量: 470.23516197
• SMILES: C(=O)(c1c(ccs1)C)N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1sccc1C)CC1CCC(=O)N1
• InChI: InChI=1S/C25H34N4O3S/c1-19-8-15-33-24(19)25(31)29-11-9-28(10-12-29)13-14-32-22-5-3-4-20(16-22)17-27(2)18-21-6-7-23(30)26-21/h3-5,8,15-16,21H,6-7,9-14,17-18H2,1-2H3,(H,26,30)
• InChIKey: CFXSGJPNIBSZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-{2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({methyl[(3-{2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 5-({methyl[3-(2-{4-[(3-methyl-2-thienyl)carbonyl]-1-piperazinyl}ethoxy)benzyl]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): -1.1321394
• LogD (pH = 7.4): 1.4625729
• Log P: 2.4387398
• 摩尔折射率: 131.965 cm^3
• 极化性: 50.607197 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: 2.83
• LOG S: -1.93
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9