1-(3,5-dimethylphenyl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 456891
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(ncc(s1)CN1CC(=O)N(c2cc(cc(c2)C)C)CC1)N1CCCC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H26N4OS/c1-15-9-16(2)11-17(10-15)24-8-7-22(14-19(24)25)13-18-12-21-20(26-18)23-5-3-4-6-23/h9-12H,3-8,13-14H2,1-2H3
• InChIKey: MRIDUNZPTABBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.531406
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2436872
• LogD (pH = 7.4): 3.5304236
• Log P: 3.5356352
• 摩尔折射率: 106.6273 cm^3
• 极化性: 40.197166 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.67
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4