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

• ChemBase编号: 674230
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H21N5O2S/c24-16-11-14(12-23(16)13-15-3-1-2-4-19-15)17(25)21-6-8-22(9-7-21)18-20-5-10-26-18/h1-5,10,14H,6-9,11-13H2
• InChIKey: PLGZBIHMLYZVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-(2-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): 0.3132553
• LogD (pH = 7.4): 0.3324339
• Log P: 0.3326834
• 摩尔折射率: 98.0199 cm^3
• 极化性: 37.363865 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