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

• ChemBase编号: 536151
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(F)ccc2)CC1)Cc1ncsc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H19FN4OS/c20-16-3-1-2-15(10-16)19(25)23-7-4-14(5-8-23)18-21-6-9-24(18)11-17-12-26-13-22-17/h1-3,6,9-10,12-14H,4-5,7-8,11H2
• InChIKey: MIDMCBSHGYKRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorobenzoyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(3-fluorobenzoyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(3-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): 1.7215916
• LogD (pH = 7.4): 2.349258
• Log P: 2.3766508
• 摩尔折射率: 98.5334 cm^3
• 极化性: 36.883675 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: 0.83
• LOG S: -2.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4