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

• ChemBase编号: 514686
• 分子式: C17H18FN5S
• 平均质量: 343.4217232
• 单一同位素质量: 343.12669482
• SMILES: n1(c(ncc1)C1CCN(c2c(F)cncc2)CC1)Cc1ncsc1
• Canonical SMILES: Fc1cnccc1N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H18FN5S/c18-15-9-19-4-1-16(15)22-6-2-13(3-7-22)17-20-5-8-23(17)10-14-11-24-12-21-14/h1,4-5,8-9,11-13H,2-3,6-7,10H2
• InChIKey: FRRIHXZJYWNVIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34591347
• LogD (pH = 7.4): 1.8088157
• Log P: 1.9690299
• 摩尔折射率: 91.9333 cm^3
• 极化性: 34.209564 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: 1.27
• LOG S: -2.79
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4