3-fluoro-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 361674
• 分子式: C17H18FN5S
• 平均质量: 343.4217232
• 单一同位素质量: 343.12669482
• SMILES: n1(c(ncc1)C1CCN(c2ncccc2F)CC1)Cc1ncsc1
• Canonical SMILES: Fc1cccnc1N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H18FN5S/c18-15-2-1-5-19-17(15)22-7-3-13(4-8-22)16-20-6-9-23(16)10-14-11-24-12-21-14/h1-2,5-6,9,11-13H,3-4,7-8,10H2
• InChIKey: QWVVCVFSWOTBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-fluoro-2-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.602721
• LogD (pH = 7.4): 2.4379265
• Log P: 2.5634875
• 摩尔折射率: 92.2468 cm^3
• 极化性: 34.213837 Å^3
• 极化表面积: 46.84 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: 1.34
• LOG S: -2.85
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4