1-(pyridin-3-ylmethyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 784392
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C1(C(=O)N2CCN(c3nccs3)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H21N5O2S/c24-16-10-15(13-23(16)12-14-2-1-3-19-11-14)17(25)21-5-7-22(8-6-21)18-20-4-9-26-18/h1-4,9,11,15H,5-8,10,12-13H2
• InChIKey: VDELOKWUCAJQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-(3-pyridinylmethyl)-4-{[4-(1,3-thiazol-2-yl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17719537
• LogD (pH = 7.4): 0.2501799
• Log P: 0.25121152
• 摩尔折射率: 98.5421 cm^3
• 极化性: 37.363045 Å^3
• 极化表面积: 69.64 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: -0.97
• LOG S: -1.09
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4