1-(2-fluorobenzoyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 542060
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: C(=O)(c1c(F)cccc1)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: Fc1ccccc1C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H19FN4OS/c20-17-4-2-1-3-16(17)19(25)23-8-5-14(6-9-23)18-21-7-10-24(18)11-15-12-26-13-22-15/h1-4,7,10,12-14H,5-6,8-9,11H2
• InChIKey: UGWDTHMAOKSQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorobenzoyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2-fluorobenzoyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(2-fluorobenzoyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7215917
• LogD (pH = 7.4): 2.349258
• Log P: 2.3766508
• 摩尔折射率: 98.5334 cm^3
• 极化性: 36.885098 Å^3
• 极化表面积: 51.02 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: 0.21
• LOG S: -3.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4