1-phenyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 578807
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C19H22N4O2S/c24-18-14-22(10-11-23(18)15-6-2-1-3-7-15)19(25)16-12-20-17(26-16)13-21-8-4-5-9-21/h1-3,6-7,12H,4-5,8-11,13-14H2
• InChIKey: DZCDRMAQZFTINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-phenyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-2-one
• 别名: 1-phenyl-4-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290882
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.036877066
• LogD (pH = 7.4): 1.0348362
• Log P: 1.0876575
• 摩尔折射率: 100.8418 cm^3
• 极化性: 38.414158 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.52
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4