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

• ChemBase编号: 850948
• 分子式: C25H35N5O3S
• 平均质量: 485.6421
• 单一同位素质量: 485.24606101
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)Cc1nc(sc1)C
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)Cc1csc(n1)C)CC1CCC(=O)N1
• InChI: InChI=1S/C25H35N5O3S/c1-19-26-22(18-34-19)15-25(32)30-10-8-29(9-11-30)12-13-33-23-5-3-4-20(14-23)16-28(2)17-21-6-7-24(31)27-21/h3-5,14,18,21H,6-13,15-17H2,1-2H3,(H,27,31)
• InChIKey: KQJXXYKGWAMWNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.14755665
• Log P: 1.1603103
• 摩尔折射率: 133.3624 cm^3
• 极化性: 51.780804 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.288274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.721608

Provided by Chembridge

• Log P: 1.52
• LOG S: -1.3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 1