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

• ChemBase编号: 584346
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: C(=O)(c1c(F)cncc1)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: Fc1cnccc1C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H18FN5OS/c19-16-9-20-4-1-15(16)18(25)23-6-2-13(3-7-23)17-21-5-8-24(17)10-14-11-26-12-22-14/h1,4-5,8-9,11-13H,2-3,6-7,10H2
• InChIKey: HVMWWUYJNVLOTL-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]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-fluoro-4-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 3-fluoro-4-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5038904
• LogD (pH = 7.4): 1.1315851
• Log P: 1.1589785
• 摩尔折射率: 96.3765 cm^3
• 极化性: 36.030266 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: -1.06
• LOG S: -2.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4