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

• ChemBase编号: 858756
• 分子式: C17H18FN5S
• 平均质量: 343.4217232
• 单一同位素质量: 343.12669482
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2c(F)cncc2)CCC1
• Canonical SMILES: Fc1cnccc1N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H18FN5S/c18-15-8-19-4-3-16(15)22-6-1-2-13(9-22)17-20-5-7-23(17)10-14-11-24-12-21-14/h3-5,7-8,11-13H,1-2,6,9-10H2
• InChIKey: VAHQCWHJRZEEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-fluoro-4-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-4-{3-[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): 0.5338334
• LogD (pH = 7.4): 1.9886571
• Log P: 2.1249373
• 摩尔折射率: 91.7793 cm^3
• 极化性: 34.20917 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: 1.3
• LOG S: -2.81
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4